CIR Bibliography: H-J
- Haas, Peter; Robien, Wolfgang. 1990.
Computer-assisted structure elucidation of organic compounds. 7. Automatic
interpretation of 2D-NMR spectra. In: Gasteiger, Johann, ed. Software
development in chemistry 4 (Proceedings of the 4th Workshop "Computers in
Chemistry", Hochfilzen, Tyrol, Austria, November 22-24, 1989). Berlin: Springer-
Verlag; 1990. 157-163. ISBN: 3-540-52173-9; LC 90-9995.
- Haase, H.; Strassner, J.; Dai, F. 1995.
Virtual molecules, rendering speed, and image quality. In: Gobel, M., ed. Virtual
Environments `95. Selected Papers of the Eurographics Workshops [1993 & Sept. 1995,
Barcelona, Spain & Monte Carlo, Monaco]. Wien, Austria: Springer-Verlag; 1995.
70-86,296-298.
- Haase, H.; Strassner, J.; Fan, Dai. 1996. VR
techniques for the investigation of molecule data. Computers & Graphics.
20 (2): 207-217. ISSN: 0097-8493; CODEN: COGRD2.
- Hadzi, Dusan; Koller, Joze; Hodoscek, Milan.
1989. Molecular electrostatic potentials: A critical assessment in QSAR and a tryptamine
binding model. In: Fauchre, Jean-Luc, ed. QSAR: Quantitative Structure-Activity
Relationships in Drug Design (Proceedings of the 7th European Symposium on QSAR
held in Interlaken, Switzerland, September 5-9, 1988). New York: Alan R. Liss;
1989. 259-263. ISBN: 0-8451-5141-X; ISSN 0361-7742; LC 88-38355.
- Hadzi, D.; Zupan, Jure, eds. 1973.
Computers in Chemical Research and Education. Amsterdam: Elsevier;
1973. ISBN: 0-444-99887-X; LC 74-164834.
- Hagadone, Thomas R. 1984. Computer graphics
based definition of generic chemical structures. In: Barnard, John M., ed.
Computer Handling of Generic Chemical Structures. Aldershot,
Hampshire, England: Gower; 1984. 159-161. ISBN: 0-566-03515-4; LC 84-13725.
- Hagadone, Thomas R. 1992. Molecular
Substructure Similarity Searching: Efficient Retrieval in Two-dimensional Structure
Databases. Journal of Chemical Information and Computer Sciences. 32
(5): 515-521. ISSN: 0095-2338; CODEN: JCISD8.
- Hagadone, Thomas R.; Howe, W. J. 1982.
Molecular substructure searching: Minicomputer-based query execution. Journal of
Chemical Information and Computer Sciences. 22 (4): 182-186. ISSN: 0095-
2338; CODEN: JCISD8.
- Hagadone, Thomas R.; Lajiness, Michael S.
1988. Capturing chemical information in an extended relational database system.
Tetrahedron Computer Methodology. 1 (3): 219-230. ISSN: 0898-5529;
CODEN: TCMTE6.
- Hagadone, Thomas R.; Lajiness, Michael S.
1993. Integrating chemical structures into an extended relational database system. In:
Warr, Wendy A., ed. Chemical Structures 2: The International Language of
Chemistry: Proceedings of the 2nd International Conference; 1990 June 3 - 7;
Noordwijkerhout, The Netherlands. Berlin: Springer-Verlag; 1993. 257-269.
ISBN: 3-540-56369-5; LC 92-45010.
- Hagadone, Thomas R.; Schulz, M. W. 1995.
Capturing Chemical Structure Information in a Relational Database System: The Chemical
Software Component Approach. Journal of Chemical Information and Computer
Sciences. 35 (5): 879-884. ISSN: 0095-2338; CODEN: JCISD8.
- Hahn, F. E., ed. 1977. Progress in
Molecular and Subcellular Biology. Berlin: Springer-Verlag; 1977. ISBN: (none);
ISSN 0079-6484; LC 75-79748.
- Hahn, Mathew A. 1995. Receptor Surface
Models. 1. Definition and Construction. Journal of Medicinal Chemistry.
38 (12): 2080-2090. ISSN: 0022-2623; CODEN: JMCMAR.
- Hahn, Mathew A. 1997. Three-dimensional
Shape-based Searching of Conformationally Flexible Compounds. Journal of Chemical
Information and Computer Sciences. 37 (1): 80-86. ISSN: 0095-2338; CODEN:
JCISD8.
- Hahn, Mathew A.; Clark, John; Diomin, Yuri;
Harvey, Mike; Lehmer, Jeff; Mosko, Rollan. 1996. Integrated 3D Visualization on the
Desktop and Through the Web. In: Abstracts of Papers, 212th American Chemical
Society National Meeting [25-29 August 1996, Orlando, FL]. Washington, DC:
American Chemical Society; 1996. CINF-27. ISBN: 0-8412-3402-7; ISSN 0065-7727.
- Hahn, Mathew A.; Rogers, David. 1995.
Receptor Surface Models. 2. Application to Quantitative Structure-activity Relationships
Studies. Journal of Medicinal Chemistry. 38 (12): 2091-2102. ISSN: 0022-
2623; CODEN: JMCMAR.
- Hahn, Mathew A.; Wipke, W. Todd. 1988.
SHADEMOL: An algorithm for presentation of three-dimensional structures on a laser
printer using depth-shading. Tetrahedron Computer Methodology. 1 (1):
81-86. ISSN: 0898-5529; CODEN: TCMTE6.
- Haines, R. C. 1989. Computer graphics for
processing chemical substance information. Computers & Chemistry. 13
(2): 129-139. ISSN: 0097-8485; CODEN: COCHDK.
- Halfpenny, Paul R.; Horwell, David C.; Hughes,
John; Humblet, Christine C.; Hunter, John C.; Rees, David C.; Neuhaus, David. 1991.
Highly selective .kappa. opioid analgesics. 4. Synthesis of some conformationally restricted
naphthalene derivatives with high receptor affinity and selectivity. Journal of
Medicinal Chemistry. 34 (1): 190-194. ISSN: 0022-2623; CODEN:
JMCMAR.
- Hall, Lowell H.; Dailey, Robert S.; Kier, Lemont
B. 1993. Design of molecules from quantitative structure-activity relationship
models. 3. Role of higher order path counts: path 3. Journal of Chemical Information
and Computer Sciences. 33 (4): 598-603. ISSN: 0095-2338; CODEN:
JCISD8.
- Hall, Lowell H.; Kier, Lemont B. 1976. A
model for drug-receptor remote recognition applied to certain hydrogen bonding systems.
Journal of Theoretical Biology. 58 (1): 177-195. ISSN: 0022-5193; CODEN:
JTBIAP.
- Hall, Lowell H.; Kier, Lemont B. 1977. A
molecular connectivity study of electron density in alkanes. Tetrahedron.
33 (15): 1953-1957. ISSN: 0040-4020; CODEN: TETRAB.
- Hall, Lowell H.; Kier, Lemont B. 1977.
Structure-activity studies using valence molecular connectivity. Journal of
Pharmaceutical Science. 66 (5): 642-644. ISSN: 0022-3549; CODEN:
JPMSAE.
- Hall, Lowell H.; Kier, Lemont B. 1978. A
comparative analysis of molecular connectivity, Hansch, Free-Wilson and Darc-Pelco
methods in the structure-activity relationship of halogenated phenols. European
Journal of Medicinal Chemistry - Chimica Therapeutica. 13 (1): 89-92. ISSN:
0009-4374; CODEN: EJMCA5.
- Hall, Lowell H.; Kier, Lemont B. 1978.
Molecular connectivity and substructure analysis. Journal of Pharmaceutical
Science. 67 (12): 1743-1747. ISSN: 0022-3549; CODEN: JPMSAE.
- Hall, Lowell H.; Kier, Lemont B. 1981. The
relation of molecular connectivity to molecular volume and biological activity.
European Journal of Medicinal Chemistry - Chimica Therapeutica. 16 (5):
399-407. ISSN: 0009-4374; CODEN: EJMCA5.
- Hall, Lowell H.; Kier, Lemont B. 1984. A
molecular connectivity study of phenols and their toxicity to fish. In: Kuchar, M., ed.
QSAR in Design of Bioactive Compounds (Proceedings of the 1st Telesymposium
on Medicinal Chemistry, February 29, 1984). Barcelona: Prous; 1984. 53-59. ISBN:
8449969417.
- Hall, Lowell H.; Kier, Lemont B. 1986.
Molecular connectivity and total response surface optimization. Theochem.
27 (3-4): 309-316. ISSN: 0166-1280; CODEN: THEODJ.
- Hall, Lowell H.; Kier, Lemont B. 1986.
Structure-activity relationship studies on the toxicities of benzene derivatives: II. An
analysis of benzene substituent effects on toxicity. Environmental Toxicology and
Chemistry. 5 (4): 333-337. ISSN: 0730-7268; CODEN: ETOCDK.
- Hall, Lowell H.; Kier, Lemont B. 1989.
Estimation of environmental and toxicological properties: Approach and methodology.
Environmental Toxicology and Chemistry. 8 (1): 19-24. ISSN: 0730-7268;
CODEN: ETOCDK.
- Hall, Lowell H.; Kier, Lemont B. 1990.
Determination of topological equivalence in molecular graphs from the topological state.
Quantitative Structure-Activity Relationships. 9 (2): 115-131. ISSN: 0931-
8771; CODEN: QSARDI.
- Hall, Lowell H.; Kier, Lemont B. 1991. The
Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-property
Modeling. In: Lipkowitz, Kenny B.; Boyd, Donald B., eds. Reviews in
Computational Chemistry. New York: VCH Publishers; 1991. 367-422. ISBN: 1-
56081-515-9; ISSN 1069-3599.
- Hall, Lowell H.; Kier, Lemont B. 1992.
Binding of salicylamides: QSAR analysis with electrotopological state indexes.
Medicinal Chemistry Research. 2 (7-8): 497-502. ISSN: 1054-2523; CODEN:
MCREEB.
- Hall, Lowell H.; Kier, Lemont B. 1995.
Electrotopological State Indices for Atom Types: A Novel Combination of Electronic,
Topological, and Valence State Information. Journal of Chemical Information and
Computer Sciences. 35 (6): 1039-1045. ISSN: 0095-2338; CODEN: JCISD8.
- Hall, Lowell H.; Kier, Lemont B.; Brown, B. B.
1995. Molecular similarity based on novel atom-type electrotopological state indices.
Journal of Chemical Information and Computer Sciences. 35 (6): 1074-
1080. ISSN: 0095-2338; CODEN: JCISD8.
- Hall, Lowell H.; Kier, Lemont B.; Frazer, J. W.
1993. Design of molecules from quantitative structure-activity relationship models. 2.
Derivation and proof of information transfer relating equations. Journal of Chemical
Information and Computer Sciences. 33 (1): 148-152. ISSN: 0095-2338;
CODEN: JCISD8.
- Hall, Lowell H.; Kier, Lemont B.; Murray, Wallace
J. 1975. Molecular connectivity. II. Relation to water solubility and boiling point.
Journal of Pharmaceutical Science. 64 (12): 1974-1977. ISSN: 0022-3549;
CODEN: JPMSAE.
- Hall, Lowell H.; Kier, Lemont B.; Phipps, Gary.
1984. Structure-activity relationship studies on the toxicities of benzene derivatives: I. An
additivity model. Environmental Toxicology and Chemistry. 3 (3): 355-
365. ISSN: 0730-7268; CODEN: ETOCDK.
- Hall, Lowell H.; Maynard, Ellen L.; Kier, Lemont
B. 1989. QSAR investigation of benzene toxicity to fathead minnow using molecular
connectivity. Environmental Toxicology and Chemistry. 8 (9): 783-788.
ISSN: 0730-7268; CODEN: ETOCDK.
- Hall, Lowell H.; Maynard, Ellen L.; Kier, Lemont
B. 1989. Structure-activity relationship studies on the toxicities of benzene
derivatives: III. Predictions and extension to new substituents. Environmental
Toxicology and Chemistry. 8 (5): 431-436. ISSN: 0730-7268; CODEN:
ETOCDK.
- Hall, Lowell H.; Mohney, Brian; Kier, Lemont
B. 1991. The electrotopological state: An atom index for QSAR. Quantitative
Structure-Activity Relationships. 10 (1): 43-51. ISSN: 0931-8771; CODEN:
QSARDI.
- Hall, Lowell H.; Mohney, Brian; Kier, Lemont
B. 1991. The electrotopological state: Structure information at the atomic level for
molecular graphs. Journal of Chemical Information and Computer Sciences.
31 (1): 76-82. ISSN: 0095-2338; CODEN: JCISD8.
- Hall, Lowell H.; Mohney, Brian K.; Kier, Lemont
B. 1993. Comparison of electrotopological state indexes with molecular orbital
parameters: inhibition of MAO by hydrazides. Quantitative Structure-Activity
Relationships. 12 (1): 44-48. ISSN: 0931-8771; CODEN: QSARDI.
- Hall, Lowell H.; Story, C. T. 1996. Boiling
point and critical temperature of a heterogeneous data set: QSAR with atom type
electrotopological state indices using artificial neural networks. Journal of Chemical
Information and Computer Sciences. 36 (5): 1004-1014. ISSN: 0095-2338;
CODEN: JCISD8.
- Hall, Sydney R. 1991. The STAR File: A New
Format for Electronic Data Transfer and Archiving. Journal of Chemical Information
and Computer Sciences. 31 (2): 326-333. ISSN: 0095-2338; CODEN:
JCISD8.
- Hall, Sydney R.; Allen, Frank H.; Brown, I.
David. 1991. The Crystallographic Information File (CIF): A new standard archive
file for crystallography. Acta Crystallographica, Section A: Foundations of
Crystallography. A47 (6): 655-685. ISSN: 0108-7673; CODEN: ACACEQ.
- Hall, Sydney R.; Ashida, T., eds. 1984.
Methods and Applications in Crystallographic Computing. International Summer
School on Crystallographic Computing (held 18-27 August 1983, Kyoto, Japan).
Oxford: Clarendon Press; 1984. ix+506 pp. ISBN: 0-19-855190-8.
- Hall, Sydney R.; Cook, Anthony P. F. 1995.
STAR dictionary definition language: Initial specification. Journal of Chemical
Information and Computer Sciences. 35 (5): 819-825. ISSN: 0095-2338;
CODEN: JCISD8.
- Hall, Sydney R.; Spadaccini, Nick. 1994. The
STAR File: Detailed specifications. Journal of Chemical Information and Computer
Sciences. 34 (3): 505-508. ISSN: 0095-2338; CODEN: JCISD8.
- Hamill, K. A.; Nelson, R. D.; Vander Stouw, Gerald
G.; Stobaugh, Robert E. 1988. Chemical Abstracts Service Chemical Registry System.
10. Registration of substances from pre-1965 indexes of Chemical Abstracts. Journal of
Chemical Information and Computer Sciences. 28 (4): 175-179. ISSN: 0095-
2338; CODEN: JCISD8.
- Hamm, P.; Ellermann, L.; Jauffret, P.; Kaufmann,
G. 1993. Perception and generalization of protective groups in the COSYMA system.
Recueil des Travaux Chimiques des Pays-Bas. 112 (9): 503-506. ISSN:
0165-0513; CODEN: RTCPA3.
- Hammarstrom, L. G.; Liljefors, T.; Gasteiger,
Johann. 1988. Electrostatic interactions in molecular mechanics (MM2) calculations
via PEOE partial charges. I. Haloalkanes. Journal of Computational Chemistry.
9 (4): 424-440. ISSN: 0192-8651; CODEN: JCCHDD.
- Hamoudi, Nezar A. 1987. The use of
computers in the Wiswesser line-formula chemical notation. Journal of the Iraqi
Chemical Society. 12 (1): 77-84. ISSN: 0379-8321; CODEN: JICSDK.
- Hampel, Frank; Wilhelm, Dieter; Schleyer, Paul
von R.; Balaban, Alexandru T. 1992. Relative stabilities of pyrylium anhydrobases
(.alpha./.gamma.-methylenepyrans) and their N-methylpyridinium congeners.
Tetrahedron. 48 (33): 6799-6806. ISSN: 0040-4020; CODEN: TETRAB.
- Hanai, Sohsuke; Miyakawa, Masami. 1987.
Registry and search of chemical compounds on graphics display. Analytica Chimica
Acta. 194: 37-48. ISSN: 0003-2670; CODEN: ACACAM.
- Hancock, Arthur A.; Kyncl, John J.; Martin, Yvonne
Connolly; DeBernardis, John F. 1988. Differentiation of alpha-adrenergic receptors
using pharmacological evaluation and molecular modeling of selective adrenergic agents.
Journal of Receptor Research. 8 (1-4): 23-46. ISSN: 0197-5110; CODEN:
JRERDM.
- Hanebeck, W.; Gasteiger, Johann. 1993. Rapid
empirical calculation of the first (n or pi ) ionization potential of organic molecules.
Journal of Computational Chemistry. 14 (2): 138-154. ISSN: 0192-8651;
CODEN: JCCHDD.
- Hanebeck, W.; Rafeiner, K.; Schulz, Klaus-Peter;
Rse, Peter; Gasteiger, Johann. 1990. Towards the automatic generation of a mass
spectrum from the structure of a compound. In: Gasteiger, Johann, ed. Software
development in chemistry 4 (Proceedings of the 4th Workshop "Computers in
Chemistry", Hochfilzen, Tyrol, Austria, November 22-24, 1989). Berlin: Springer-
Verlag; 1990. 187-195. ISBN: 3-540-52173-9; LC 90-9995.
- Hanessian, Stephen; Benalil, Aziza; Laferriere,
Craig. 1995. The Synthesis of Functionalized Cyclodextrins As Scaffolds and
Templates for Molecular Diversity, Catalysis, and Inclusion Phenomena. Journal of
Organic Chemistry. 60 (15): 4786-4797. ISSN: 0022-3263; CODEN:
JOCEAH.
- Hanessian, Stephen; Franco, Jonathan; Gagnon,
Gilbert; Larame, Dominic; Larouche, Benoit. 1990. Computer-assisted analysis and
perception of stereochemical features in organic molecules using the CHIRON program.
Journal of Chemical Information and Computer Sciences. 30 (4): 413-425.
ISSN: 0095-2338; CODEN: JCISD8.
- Hannant, Michael. 1995. Challenges for
chemical information providers in the 1990s. A database case study. In: Collier, Harry R.,
ed. Proceedings of the [7th] 1995 International Chemical Information Conference
(Nimes, France, 23-25 October 1995). Calne, England: Infonortics Ltd.; 1995. 30-39.
ISBN: 1-873699-18-2.
- Hansch, Corwin. 1993. Quantitative
structure-activity relationships and the unnamed science. Accounts of Chemical
Research. 26 (4): 147-153. ISSN: 0001-4842; CODEN: ACHRE4.
- Hansch, Corwin; Fujita, Toshio, eds. 1995.
Classical and Three-Dimensional QSAR in Agrochemistry. Washington,
DC: American Chemical Society; 1995. 342 pp. ISBN: 0-8412-3321-7; ISSN 0097-6156; LC 95-
37029.
- Hansen, Peter J.; Jurs, Peter C. 1988. Chemical
Applications of Graph Theory. Part I. Fundamentals and Topological Indices. Journal
of Chemical Education. 65 (7): 574-580. ISSN: 0021-9584; CODEN:
JCEDA8.
- Haraki, Kevin S.; Sheridan, Robert P.;
Venkataraghavan, Rengachari; Dunn, Deborah A.; McCulloch, Richard. 1990.
Looking for Pharmacophores in 3D Databases: Does Conformational Searching Improve
the Yield of Actives? Tetrahedron Computer Methodology. 3 (6C): 565-
573. (Delayed publication in 1992). ISSN: 0898-5529; CODEN: TCMTE6.
- Haraki, Kevin S.; Venkataraghavan,
Rengachari. 1995. Very Large Chemical Structure Databases -- Implications in
Molecular Modeling. In: Abstracts of Papers, 210th American Chemical Society
National Meeting [20-24 August 1995, Chicago, IL]. Washington, DC: American
Chemical Society; 1995. CINF-56. ISBN: 0-8412-3222-9; ISSN 0065-7727.
- Harary, F. 1969. Graph Theory.
Reading, MA: Addison-Wesley; 1969. ISBN: 0-201-02787-9.
- Harary, Frank; Mezey, Paul G. 1988.
Embedding and characterization of quantum chemical reaction graphs on two-
dimensional orientable surfaces. Discrete Applied Mathematics. 19 (1-3):
205-214. ISSN: 0166-218X; CODEN: DAMADU.
- Harary, Frank; Mezey, Paul G. 1988. Graphical
shapes: Seeing graphs of chemical curves and molecular surfaces. Journal of
Mathematical Chemistry. 2 (4): 377-389. ISSN: 0259-9791; CODEN:
JMCHEG.
- Hardin, J. 1991. Scientific
visualization in the computational science research process. In: Phua, Kang Hoh; Loe, Kia
Fock, eds. Supercomputing for Strategic Advantage. [The] Singapore
Supercomputing Conference '90 [11-12 Dec. 1990, Singapore]. Singapore: World
Scientific; 1991. 152.
- Harrington, P. B.; Isenhour, T. L. 1987. A
quantitative measure of the reliability of searches of spectral libraries. Analytica
Chimica Acta. 197: 105-119. ISSN: 0003-2670; CODEN: ACACAM.
- Harris, John C. 1995. Biomolecule libraries,
arrays and molecular diversity. Expert Opinion on Therapeutic Patents.
5 (5): 469-476. ISSN: 1354-3776; CODEN: EOTPEG.
- Harrison, Pauline M.; Andrews, Simon C.;
Artymiuk, Peter J.; Ford, Geoffrey C.; Guest, John R.; Hirzmann, J.; Lawson, David M.;
Livingstone, J. C.; Smith, John Michael A.; et al. 1991. Probing structure-function
relations in ferritin and bacterioferritin. Advances in Inorganic Chemistry.
36: 449-486. ISSN: 0898-8838; CODEN: AICHEP.
- Harrison, Pauline M.; Andrews, Simon C.; Artymiuk,
Peter J.; Ford, Geoffrey C.; Lawson, David M.; Smith, John Michael A.; Treffry, Amyra;
White, Janice L. 1990. Ferritin. In: Ponka, Premysl; Schulman, Herbert M.;
Woodworth, Robert C., eds. Iron Transport and Storage. Boca Raton, FL:
CRC; 1990. 81-101. ISBN: 0-8493-6677-1; LC 90-2140.
- Hasegawa, K.; Kimura, T.; Miyashita, Y.; Funatsu,
K. 1996. Nonlinear partial least squares modeling of phenyl alkylamines with the
monoamine oxidase inhibitory activities. Journal of Chemical Information and
Computer Sciences. 36 (5): 1025-1029. ISSN: 0095-2338; CODEN: JCISD8.
- Hasegawa, N.; Hosoe, T. 1988. A distributed
database system on chemical substances and bibliographic information linked by a
computer communication network. International Forum on Information and
Documentation. 13 (1): 34-37. ISSN: 0304-9701; CODEN: IFIDD7.
- Haviv, Fortuna; Ratajczyk, James D.; DeNet, Robert
W.; Martin, Yvonne Connolly; Dyer, Richard D.; Carter, George W. 1987. Structural
requirements for the inhibition of 5-lipoxygenase by 15-hydroxyeicosa-5,8,11,13-tetraenoic
acid analogs. Journal of Medicinal Chemistry. 30 (2): 254-263. ISSN: 0022-
2623; CODEN: JMCMAR.
- Hayd, H.; Spohn, H.; Preuss, H. 1991.
Visualization programs for ab initio calculations. In: Gmehling, Jrgen, ed.
Software development in chemistry 5 (Proceedings of the 5th Workshop
"Computers in Chemistry", Oldenburg, [Germany,] November 21-23, 1990).
Berlin: Springer-Verlag; 1991. 209-220. ISBN: 3-540-53532-2; LC 91-18942.
- Hayward, J. 1995. Chemical reaction
databases: Progress in reaction searching. In: Raitt, David I.; Jeapes, B., eds. Online
Information 95. Proceedings of the 19th International Online Information Meeting [5-7
December 1995, London, UK]. Oxford: Learned Information (Europe); 1995. 143-
156.
- He, Wen Chen; He, Wen Jie. 1987. One-to-one
correspondence between Kekule and sextet patterns. In: King, R. B.; Rouvray, Dennis H.,
eds. Graph Theory and Topology in Chemistry. Amsterdam & New
York: Elsevier; 1987. 484-488. ISBN: 0-444-42882-8; ISSN 0167-6881.
- He, Wen Jie; He, Wen Chen. 1987. On Kekule
structure and $P$-$V$ path method. In: King, R. B.; Rouvray, Dennis H., eds.
Graph Theory and Topology in Chemistry. Amsterdam & New York:
Elsevier; 1987. 476-483. ISBN: 0-444-42882-8; ISSN 0167-6881.
- Heiden, W.; Schlenkrich, M.; Zachmann, C. D.;
Brickmann, Jrgen. 1990. Triangulation of molecular surfaces. In: Gasteiger, Johann,
ed. Software development in chemistry 4 (Proceedings of the 4th Workshop
"Computers in Chemistry", Hochfilzen, Tyrol, Austria, November 22-24, 1989).
Berlin: Springer-Verlag; 1990. 115-121. ISBN: 3-540-52173-9; LC 90-9995.
- Heinrich, Beate; Schreiner, Erich; Spielbauer, Dieter;
Wolperdinger, Markus; Wagner, Hans Ulrich. 1990. PIMO, a program visualizing
HMO results by producing transferable graphics output. In: Gasteiger, Johann, ed.
Software development in chemistry 4 (Proceedings of the 4th Workshop
"Computers in Chemistry", Hochfilzen, Tyrol, Austria, November 22-24, 1989).
Berlin: Springer-Verlag; 1990. 97-99. ISBN: 3-540-52173-9; LC 90-9995.
- Heller, Michael J.; Tu, Eugene; Montgomery, Donald D.;
Butler, William F. 1996. Automated molecular biological diagnostic system
including generator, microelectronic relay system, and electrodes. WO 9607917 A1 (Mar 14,
1996). Assigned to: Nanogen. Application: WO 95US11333 (Sep 6, 1995); *US 304657 (Sep 9,
1994). Class: G01N-035/00A; C12P-019/34B; C12M-001/00B. 59 pp.
- Heller, Stephen R. 1987. Differences between
Beilstein and the CAS databases. Database. 10 (4): 48-49. ISSN: 0162-4105;
CODEN: DTBSDQ.
- Heller, Stephen R. 1987. New access to data
from the Beilstein Institute: Beilstein Online and SANDRA. Database.
10 (4): 47-52. ISSN: 0162-4105; CODEN: DTBSDQ.
- Heller, Stephen R. 1990. The Beilstein Online
Database. An introduction. In: Heller, Stephen R., ed. The Beilstein Online
Database: Implementation, Content, and Retrieval. Washington, DC: American
Chemical Society; 1990. 1-9. ISBN: 0-8412-1862-5; ISSN 0097-6156; LC 90-4194.
- Heller, Stephen R., ed. 1990. The
Beilstein Online Database: Implementation, Content, and Retrieval.
Washington, DC: American Chemical Society; 1990. 168 pp. ISBN: 0-8412-1862-5; ISSN
0097-6156; LC 9004194.
- Heller, Stephen R. 1992. Similarity in organic
chemistry: A summary of the Beilstein Institute Conference. Journal of Chemical
Information and Computer Sciences. 32 (6): 578-579. ISSN: 0095-2338;
CODEN: JCISD8.
- Heller, Stephen R. 1993. Chemical
information activities: What the future holds. Journal of Chemical Information and
Computer Sciences. 33 (3): 284-291. ISSN: 0095-2338; CODEN: JCISD8.
- Heller, Stephen R. 1994. Gazing into the future
of chemical information activities. In: Collier, Harry R., ed. Further Advances in
Chemical Information (Proceedings of the Montreux International Chemical Information
Conference, Annecy, France, 18-20 October 1993). Cambridge, England: The Royal
Society of Chemistry; 1994. 16-34. ISBN: 0-85186-545-3; ISSN 0260-6291.
- Heller, Stephen R. 1995. The realities of
developing computer readable numeric databases. Pure and Applied Chemistry.
67 (6): 1027-1030. ISSN: 0033-4545; CODEN: PACHAS.
- Heller, Stephen R. 1996. Chemistry on the
Internet -- The road to everywhere and nowhere. Journal of Chemical Information
and Computer Sciences. 36 (2): 205-213. ISSN: 0095-2338; CODEN:
JCISD8.
- Heller, Stephen R.; Meyer, Daniel E. 1990.
Chemical substructure search software for personal computers. Chemistry
International. 12 (3): 89-94. ISSN: 0193-6484; CODEN: CINRDT.
- Heller, Stephen R.; Potenzone, Rudolph, Jr., eds.
1983. Computer Applications in Chemistry: Proceedings of the 6th International
Conference on Computers in Chemical Research and Education (ICCCRE), held in
Washington, DC, July 11-16, 1982. New York: Elsevier; 1983. 394 pp. ISBN: 0-444-
42210-2; ISSN 0167-6350; LC 83-9009.
- Hemm, K.; Aberer, K.; Hendlich, M.
1995. Constituting a receptor-ligand information base from quality-enriched data. In:
Rawlings, C.; Clark, D.; Altman, R.; Hunter, L.; Lengauer, T.; Wodak, S., eds. ISMB-
95. Proceedings of the 3rd International Conference on Intelligent Systems for Molecular
Biology [16-19 July 1995, Cambridge, UK]. Menlo Park, CA: AAAI Press; 1995.
170-178.
- Hempel, Judith C.; de Sintjago, Tania Cordova;
Gner, Osman F.; Hassan, Moises; Koerber, Steven C.; Vorpagel, Erich R.; Hagler, Arnold
T. 1995. Pharmacophore hypotheses and peptidomimetic design strategies:
Endothelin ETA antagonists. European Journal of Medicinal Chemistry.
30 (Supplement: Proceedings of the 13th International Symposium on Medicinal
Chemistry, 1994): 391s-395s. ISSN: 0223-5234; CODEN: EJMCA5.
- Hempstead, Paul D.; Hudson, Aaron J.; Artymiuk,
Peter J.; Andrews, Simon C.; Banfield, Mark J.; Guest, John R.; Harrison, Pauline M.
1994. Direct observation of the iron binding sites in a ferritin. FEBS Letters.
350 (2-3): 258-262. ISSN: 0014-5793; CODEN: FEBLAL.
- Hendrickson, James B.; Miller, Todd M. 1990.
Reaction indexing for reaction databases. Journal of Chemical Information and
Computer Sciences. 30 (4): 403-408. ISSN: 0095-2338; CODEN: JCISD8.
- Hendrickson, James B.; Miller, Todd M. 1991.
Reaction classification and retrieval. A linkage between synthesis generation and reaction
databases. Journal of the American Chemical Society. 113 (3): 902-910.
ISSN: 0002-7863; CODEN: JACSAT.
- Hendrickson, James B.; Miller, Todd M. 1992.
Reaction retrieval from databases for organic chemists. Journal of Organic
Chemistry. 57 (3): 988-994. ISSN: 0022-3263; CODEN: JOCEAH.
- Hendrickson, James B.; Sander, T. 1995.
COGNOS: A Beilstein-type system for organizing organic reactions. Journal of
Chemical Information and Computer Sciences. 35 (2): 251-260. ISSN: 0095-
2338; CODEN: JCISD8.
- Hendrickson, Marissa A.; Nicklaus, Marc C.; Milne,
George W. A.; Zaharevitz, Daniel W. 1993. CONCORD and CAMBRIDGE:
Comparison of Computer Generated Chemical Structures with X-ray Crystallographic Data.
Journal of Chemical Information and Computer Sciences. 33 (1): 155-163.
ISSN: 0095-2338; CODEN: JCISD8.
- Henn, C.; Teschner, M. 1995. Molecular
Inventor: Discovering novel compounds in a collaborative environment. In: Hunter,
Lawrence; Klein, Teri E., eds. Proceedings of the 1996 Pacific Symposium on
Biocomputing [3-6 January1996, Hawaii]. Singapore: World Scientific; 1995. 720-
721.
- Henry, Douglas R. 1989. Predicting mechanism
and activity. The trendy computational soothsayer. In: Magee, Philip S.; Henry, Douglas
R.; Block, John H., eds. Probing Bioactive Mechanisms. Washington, DC:
American Chemical Society; 1989. 26-36. ISBN: 0-8412-1702-7; ISSN 0097-6156; LC 89-
17998.
- Henry, Douglas R.; Craig, A. Morrie. 1989.
Statistical modeling of molecular shape, similarity, and mechanism. In: Magee, Philip S.;
Henry, Douglas R.; Block, John H., eds. Probing Bioactive Mechanisms.
Washington, DC: American Chemical Society; 1989. 70-81. ISBN: 0-8412-1702-7; ISSN 0097-
6156; LC 89-17998.
- Henry, Douglas R.; Gner, Osman F. 1995.
Techniques for searching databases of three-dimensional (3D) structures with receptor-
based queries. Network Science. 1 (3). (http://www.ch.ic.ac.uk/ectoc/papers/
guner). ISSN: 1092-7360; CODEN: NESCF2.
- Henry, Douglas R.; Gner, Osman F. 1996.
Techniques for Searching Databases of Three-dimensional (3D) Structures with Receptor-
based Queries. In: Rzepa, Henry S.; Leach, Christopher; Goodman, Jonathan M., eds.
Electronic Conference on Trends in Organic Chemistry (CD-ROM, ECTOC-
1). Cambridge, England: Royal Society of Chemistry; 1996. 44 p.
- Henry, Douglas R.; Lavine, Barry K.; Jurs, Peter
C. 1987. Electronic factors and acridine frameshift mutagenicity - A pattern
recognition study. Mutation Research. 179 (2): 115-121. ISSN: 0027-5107;
CODEN: MUREAV.
- Henry, Douglas R.; McHale, Phil J.; Christie, Bradley
D.; Hillman, Daniel. 1990, published 1992. Building 3D structural databases:
Experiences with MDDR-3D and FCD-3D. Tetrahedron Computer Methodology.
3 (6C): 531-536. ISSN: 0898-5529; CODEN: TCMTE6.
- Herdan, Jean M.; Balaban, Alexandru T.; Stoica,
Gerald; Simon, Zeno; Mracec, Mircea; Niculescu-Duvaz, Ion. 1991. Compounds with
potential cancer-preventing activity. I. Synthesis, physicochemical properties and
quantum-chemical indexes of some phenolic and aminophenolic antioxidants. Revue
Roumaine de Chimie. 36 (9-10): 1147-1160. ISSN: 0035-3930; CODEN:
RRCHAX.
- Herdan, Jean M.; Dinoiu, Vasile; Meghea, Aurelia;
Gheorghiu, Mircea D.; Schiketanz, Ana; Giurginca, Maria; Balaban, Alexandru T.
1990. Synthesis and EPR spectra of persistent aroxyls. IV. Ortho, ortho'-disubstituted
phenols possessing in the para-position a 2-bonded-1,3-dicarbonylic (or a functionally
related) group. Revue Roumaine de Chimie. 35 (3): 407-414. ISSN: 0035-
3930; CODEN: RRCHAX.
- Herdan, Jean M.; Dinoiu, Vasile; Meghea, Aurelia;
Schiketanz, Ana; Gheorghiu, Mircea D.; Balaban, Alexandru T. 1990. Synthesis and
EPR spectra of persistent aroxyls. V. Aroxyls derived from chalcone and derivatives.
Revue Roumaine de Chimie. 35 (10-12): 1017-1024. ISSN: 0035-3930;
CODEN: RRCHAX.
- Herdan, Jean M.; Negoita, Nicolae; Grecu, Maria
Nicoleta; Gheorghiu, Mircea D.; Balaban, Alexandru T. 1989. Synthesis and ESR
spectra of persistent aroxyls. III. Dialkyl 3,5-di-t-butyl-4-hydroxybenzylphosphonates and
their corresponding aroxyls. Revue Roumaine de Chimie. 34 (7): 1515-
1521. ISSN: 0035-3930; CODEN: RRCHAX.
- Herges, R. 1994. Coarctate transition states:
The discovery of a reaction principle. Journal of Chemical Information and Computer
Sciences. 34 (1): 91-102. ISSN: 0095-2338; CODEN: JCISD8.
- Herget, Josef. 1996. The cost of low quality: A
starting point for the implementation of information quality management. In: Collier,
Harry R., ed. Proceedings of the [8th] 1996 International Chemical Information
Conference (?). Calne, England: Infonortics Ltd.; 1996. ? ISBN: 1-873699-38-7.
- Heritage, Trevor W. 1996. The Identification of
Structural Similarity using Molecular Holograms. In: Abstracts of Papers, 212th
American Chemical Society National Meeting [25-29 August 1996, Orlando, FL].
Washington, DC: American Chemical Society; 1996. CINF-16. ISBN: 0-8412-3402-7; ISSN
0065-7727.
- Herndon, W. C. 1988. Graph codes and a
definition of structural similarity. Computers & Mathematics with Applications. An
International Journal. 15 (4): 303-309. ISSN: 0097-4943; CODEN:
CMAPDK.
- Herndon, W. C.; Bertz, S. H. 1987. Linear
notations and molecular graph similarity. Journal of Computational Chemistry.
8 (4): 367-374. ISSN: 0192-8651; CODEN: JCCHDD.
- Herndon, W. C.; Radhakrishnan, T. P.; Zivkovic, T.
P. 1988. Characteristic and matching polynomials of chemical graphs. Chemical
Physics Letters. 152 (2-3): 233-238. ISSN: 0009-2614; CODEN: CHPLBC.
- Herndon, W. C.; Rum, G. 1995. Three-
Dimensional Topological Descriptors and Similarity of Molecular Structures: Binding
Affinities of Corticosteroids. In: Sanz, Ferran; Giraldo, Jess; Manaut, Francesc, eds.
QSAR and Molecular Modeling: Concepts, Computational Tools and Biological
Applications: Proceedings of the 10th European Symposium on Structure-Activity
Relationships, QSAR and Molecular Modelling; 1994 September 4 - 9; Barcelona,
Spain. Barcelona: J. R. Prous Science Publishers; 1995. 380-384. ISBN: 84-8124-
079-6.
- Herrmann, E. C.; Franke, Ranier, eds. 1995.
Computer Aided Drug Design in Industrial Research. Berlin: Springer-
Verlag; 1995. 252 pp. ISBN: 3-540-59041-2; LC 95-212957.
- Hicks, Martin G. 1990. Reactions in the
Beilstein Information System: Nonaporic organic synthesis. Journal of Chemical
Information and Computer Sciences. 30 (4): 352-359. ISSN: 0095-2338;
CODEN: JCISD8.
- Hicks, Martin G. 1992. Similarity and the
Beilstein Information System: Searching for Concepts with Current Facts. Journal of
Chemical Information and Computer Sciences. 32 (6): 631-638. ISSN: 0095-
2338; CODEN: JCISD8.
- Hicks, Martin G. 1994. CD-ROM chemical
databases: The influence of data structure and graphical user interfaces on information
access. Journal of Chemical Information and Computer Sciences. 34 (1):
32-38. ISSN: 0095-2338; CODEN: JCISD8.
- Hicks, Martin G.; Jochum, Clemens. 1990.
Substructure Search Systems. 1. Performance Comparison of the MACCS, DARC, HTSS,
CAS Registry MVSSS, and S4 Substructure Search Systems. Journal of Chemical
Information and Computer Sciences. 30 (2): 191-199. ISSN: 0095-2338;
CODEN: JCISD8.
- Hicks, Martin G.; Jochum, Clemens; Maier,
Helmut. 1990. Substructure Search Systems for Large Chemical Data Bases.
Analytica Chimica Acta. 235: 87-92. ISSN: 0003-2670; CODEN:
ACACAM.
- Hippe, Zdzislaw. 1991. Artificial Intelligence in
Chemistry: Structure Elucidation and Simulation of Organic Reactions.
Amsterdam: Elsevier; 1991. 278 p. ISBN: 0-444-98746-0; LC 90-3328.
- Ho, Chris M. W.; Marshall, Garland R. 1993.
FOUNDATION: A Program to Retrieve All Possible Structures Containing a User-defined
Minimum Number of Matching Query Elements from Three-dimensional Databases.
Journal of Computer-Aided Molecular Design. 7 (1): 3-22. ISSN: 0920-
654X; CODEN: JCADEQ.
- Ho, Chris M. W.; Marshall, Garland R. 1993.
SPLICE: A Program to Assemble Partial Query Solutions from Three-dimensional Database
Searches into Novel Ligands. Journal of Computer-Aided Molecular Design.
7 (6): 623-647. ISSN: 0920-654X; CODEN: JCADEQ.
- Ho, Chris M. W.; Marshall, Garland R. 1995.
DBMAKER: A set of programs to generate three-dimensional databases based upon user-
specified criteria. Journal of Computer-Aided Molecular Design. 9 (1): 65-
86. ISSN: 0920-654X; CODEN: JCADEQ.
- Hodes, Louis. 1981. Selection of Molecular
Fragment Features for Structure-Activity Studies in Antitumor Screening. Journal of
Chemical Information and Computer Sciences. 21 (3): 132-136. ISSN: 0095-
2338; CODEN: JCISD8.
- Hodes, Louis. 1989. Clustering a Large
Number of Compounds. 1. Establishing the Method on an Initial Sample. Journal of
Chemical Information and Computer Sciences. 29 (2): 66-71. ISSN: 0095-
2338; CODEN: JCISD8.
- Hodes, Louis. 1992. Limits of Classification. 2.
Comment on Lawson and Jurs. Journal of Chemical Information and Computer
Sciences. 32 (2): 157-166. ISSN: 0095-2338; CODEN: JCISD8.
- Hodes, Louis; Feldman, Alfred. 1991.
Clustering a Large Number of Compounds. 3. The Limits of Classification. Journal of
Chemical Information and Computer Sciences. 31 (2): 347-350. ISSN: 0095-
2338; CODEN: JCISD8.
- Hodgkin, Edward E.; Richards, W. Graham.
1987. Molecular similarity based on electrostatic potential and electric field. Int. J.
Quantum Chem., Quantum Biol. Symp. 14: 105-110. ISSN: 0360-8832;
CODEN: IJQBDZ.
- Hoeke, J. O. O.; Glesema, E. S.; Wulkan, R. W.;
Leijnse, B. 1991. Graphical non-linear representation of multi-dimensional
laboratory measurements in their clinical context. Methods of Information in
Medicine. 30 (2): 138-144. ISSN: 0026-1270; CODEN: MIMCAI.
- Hoffmann, H. Martin R.; Eggert, Ulrike; Walenta,
Angela; Weineck, Edeltraut; Schomburg, Dietmar; Wartchow, Rudolf; Allen, Frank
H. 1989. Trispiro(2.1.2.1.2.1)dodecane-4,8,12-trione and other oligomers of
carbonylcyclopropane. The organozinc route. Journal of Organic Chemistry.
54 (26): 6096-6100. ISSN: 0022-3263; CODEN: JOCEAH.
- Hoffmann, R.; Bourguignon, J.-J. 1995.
Building a Hypothesis for CCK-B Antagonists Using the CATALYST Program. In: Sanz,
Ferran; Giraldo, Jess; Manaut, Francesc, eds. QSAR and Molecular Modeling:
Concepts, Computational Tools and Biological Applications: Proceedings of the 10th
European Symposium on Structure-Activity Relationships, QSAR and Molecular
Modelling; 1994 September 4 - 9; Barcelona, Spain. Barcelona: J. R. Prous Science
Publishers; 1995. 298-300. ISBN: 84-8124-079-6.
- Hoffmann, R.; Langer, Thierry. 1995. Use of the
CATALYST Program as a New Alignment tool for 3D QSAR. In: Sanz, Ferran; Giraldo,
Jess; Manaut, Francesc, eds. QSAR and Molecular Modeling: Concepts,
Computational Tools and Biological Applications: Proceedings of the 10th European
Symposium on Structure-Activity Relationships, QSAR and Molecular Modelling; 1994
September 4 - 9; Barcelona, Spain. Barcelona: J. R. Prous Science Publishers; 1995.
466-469. ISBN: 84-8124-079-6.
- Hoffmann, Roald; Laszlo, Pierre. 1991.
Representation in Chemistry. Angewandte Chemie, International Edition in
English. 30 (1): 1-16. ISSN: 0570-0833; CODEN: ACIEAY.
- Hogue, Christopher W. V.; Ohkawa, Hitomi;
Bryant, Stephen H. 1996. A dynamic look at structures: WWW-Entrez and the
molecular modeling database. Trends in Biochemical Sciences. 21 (6):
226-229. ISSN: 0376-5067; CODEN: TBSCDB.
- Holladay, M. W.; Bennett, M. J.; Lin, C. W.; Asin, K.
E.; Lico, I.; Martin, Yvonne Connolly; Hutchins, C. W.; Bianchi, B. R.; Miller, T. R.; et
al. 1993. Structure-activity and computer modeling studies on potent and selective
CCK-A agonist tetrapeptides containing (N-Me)Asp or (N-Me)Asp-(N-Me)Phe. In:
Schneider, Conrad H.; Eberle, Alex N., eds. Peptides 1992 (Proceedings of the 22nd
European Peptide Symposium, September 13-19, 1992, Interlaken, Switzerland).
Leiden, Netherlands: ESCOM; 1993. 617-618. ISBN: 9-07219-9162.
- Holliday, John D. 1991. Computer Storage and
Retrieval of Generic Chemical Structures in Patents: Fragment Generation and Screening
of Generic Chemical Structures. University of Sheffield: University of Sheffield, Sheffield,
England; 1991. (Ph.D. dissertation).
- Holliday, John D.; Downs, Geoffrey M.; Gillet,
Valerie J.; Lynch, Michael F. 1992. Computer storage and retrieval of generic
chemical structures in patents. 14. Fragment generation from generic structures.
Journal of Chemical Information and Computer Sciences. 32 (5): 453-462.
ISSN: 0095-2338; CODEN: JCISD8.
- Holliday, John D.; Downs, Geoffrey M.; Gillet,
Valerie J.; Lynch, Michael F. 1993. Computer storage and retrieval of generic
chemical structures in patents. 15. Generation of topological fragment descriptors from
nontopological representations of generic structure components. Journal of Chemical
Information and Computer Sciences. 33 (3): 369-377. ISSN: 0095-2338;
CODEN: JCISD8.
- Holliday, John D.; Downs, Geoffrey M.; Gillet,
Valerie J.; Lynch, Michael F.; Dethlefsen, Winfried. 1994. Evaluation of the screening
stages of the Sheffield Research Project on Computer Storage and Retrieval of Generic
Chemical Structures in Patents. Journal of Chemical Information and Computer
Sciences. 34 (1): 39-46. ISSN: 0095-2338; CODEN: JCISD8.
- Holliday, John D.; Gillet, Valerie J.;
Willett, Peter. ?prep. Generation of Structurally-Diverse Combinatorial Libraries.
(mss in preparation). Preprint available from Dr. Peter Willett.
- Holliday, John D.; Lynch, Michael F. 1995.
Computer Storage and Retrieval of Generic Chemical Structures in Patents. 16. The
Refined Search: An Algorithm for Matching Components of Generic Chemical Structures
at the Atom-Bond Level. Journal of Chemical Information and Computer
Sciences. 35 (1): 1-7. ISSN: 0095-2338; CODEN: JCISD8.
- Holliday, John D.; Lynch, Michael F. 1995.
Computer Storage and Retrieval of Generic Chemical Structures in Patents. 17. Evaluation
of the Refined Search. Journal of Chemical Information and Computer Sciences.
35 (4): 659-662. ISSN: 0095-2338; CODEN: JCISD8.
- Holliday, John D.; Ranade, Sonia S.; Willett,
Peter. 1995. A Fast Algorithm for Selecting Sets of Dissimilar Molecules from Large
Chemical Databases. Quantitative Structure-Activity Relationships. 14
(6): 501-506. ISSN: 0931-8771; CODEN: QSARDI.
- Holzgrabe, U.; Hopfinger, A. J. 1996.
Conformational analysis, molecular shape comparison, and pharmacophore identification
of different allosteric modulators of muscarinic receptors. Journal of Chemical
Information and Computer Sciences. 36 (5): 1018-1024. ISSN: 0095-2338;
CODEN: JCISD8.
- Hong, Huixiao; Xin, Xinquan. 1990. ESSESA:
An expert system for elucidation of structures from spectra. 1. Knowledge base of infrared
spectra and analysis and interpretation programs. Journal of Chemical Information
and Computer Sciences. 30 (3): 203-210. ISSN: 0095-2338; CODEN:
JCISD8.
- Hong, Huixiao; Xin, Xinquan. 1992. ESSESA:
An expert system for structure elucidation from spectral analysis. Part II. Novel algorithm
of perception of the linear independent smallest set of smallest rings. Analytica
Chimica Acta. 262 (1): 179-191. ISSN: 0003-2670; CODEN: ACACAM.
- Hong, H. X.; Neamati, N.; Wang, S. M.; Nicklaus,
M. C.; Mazumder, A.; Zhao, H.; Burke, T. R.; Pommier, Y.; Milne, G. W. A. 1997.
Discovery of HIV-1 Integrase Inhibitors by Pharmacophore Searching. Journal of
Medicinal Chemistry. 40 (6): 930-936. ISSN: 0022-2623; CODEN:
JMCMAR.
- Hong, Richard S. 1989. Design considerations
for multipurpose structure files. In: Warr, Wendy A., ed. Chemical Structure
Information Systems: Interfaces, Communication, and Standards. Washington,
DC: American Chemical Society; 1989. 10-17. ISBN: 0-8412-1664-9; ISSN 0097-6156; LC 89-
14988.
- Honig, B.; Nicholls, A. 1995. Classical
electrostatics in biology and chemistry. Science. 268 (2514): 1144-1149.
ISSN: 0036-8075; CODEN: SCIEAS.
- Hopfinger, A. J.; Burke, Benjamin J. 1989.
Molecular shape analysis of structure-activity tables. In: Fauchre, Jean-Luc, ed.
QSAR: Quantitative Structure-Activity Relationships in Drug Design (Proceedings
of the 7th European Symposium on QSAR held in Interlaken, Switzerland, September 5-9,
1988). New York: Alan R. Liss; 1989. 151-159. ISBN: 0-8451-5141-X; ISSN 0361-
7742; LC 88-38355.
- Hopfinger, A. J.; Burke, Benjamin J. 1990.
Molecular shape analysis: A formalism to quantitatively establish spatial molecular
similarity. In: Johnson, Mark A.; Maggiora, Gerald M., eds. Concepts and
Applications of Molecular Similarity. New York: John Wiley & Sons; 1990. 173-
209. ISBN: 0-471-62175-7; LC 89-49633.
- Hopkinson, Glen A. 1985. Computer-Assisted Organic
Synthesis Design. University of Leeds, Leeds, UK: University of Leeds, Leeds, UK; 1985.
(Ph.D. dissertation).
- Hopkinson, Glen A. 1989. Recent
developments in reaction searching. In:Online Information 89. Proceedings of the
13th International Online Information Meeting [12-14 December 1989, London,
UK]. Oxford: Learned Information; 1989. 139-146.
- Hopkinson, Glen A.; Cook, Anthony P. F.; Buchan,
Ian P.; Reynolds, Alison E. 1993. Chemical reaction sequence searching. In: Warr,
Wendy A., ed. Chemical Structures 2: The International Language of Chemistry:
Proceedings of the 2nd International Conference; 1990 June 3 - 7; Noordwijkerhout, The
Netherlands. Berlin: Springer-Verlag; 1993. 459-468. ISBN: 3-540-56369-5; LC 92-
45010.
- Hopkinson, Glen A.; Cook, Tony P.; Buchan, Ian
P. 1990. Computer treatment of chemical reactions and synthetic problems. In:
Bawden, David; Mitchell, Eleanor M., eds. Chemical Information Systems: Beyond
the Structure Diagram. Chichester, UK: Ellis Horwood; 1990. 83-91. ISBN: 0-13-
126582-2; LC 90-43930.
- Hopkinson, Glen A.; Judson, Philip N. 1989.
Artificial intelligence in information systems. Chemistry in Britain. 25
(11): 1122-1124. ISSN: 0009-3106; CODEN: CHMBAY.
- Horvath, D.; Silaghi-Dumitrescu, I. 1989.
Molecular structure modeling by using a basic line formula interpreter. Studia
Universitatis Babes-Bolyai, Chemia. 34 (2): 41-45. ISSN: 0039-3401; CODEN:
SUBCAB.
- Horwell, David; Pritchard, Martyn; Raphy, Jennifer;
Ratcliffe, Giles. 1996. 'Targeted' molecular diversity: Design and development of
non-peptide antagonists for cholecystokinin and tachykinin receptors.
Immunopharmacology. 33 (1-3): 68-72. ISSN: 0162-3109; CODEN:
IMMUDP.
- Houghten, Richard A. 1994. Soluble
combinatorial libraries: Extending the range and repertoire of chemical diversity.
Methods: A Companion to Methods in Enzymology. 6 (4): 354-360. ISSN:
1046-2023; CODEN: MTHDE9.
- Howe, W. J.; Hagadone, Thomas R. 1982.
Molecular substructure searching: Computer graphics and query entry methodology.
Journal of Chemical Information and Computer Sciences. 22 (1): 8-15.
ISSN: 0095-2338; CODEN: JCISD8.
- Hu, Chang-Yu; Xu, Lu. 1996. On Highly
Discriminating Molecular Topological Index. Journal of Chemical Information and
Computer Sciences. 36 (1): 82-90. ISSN: 0095-2338; CODEN: JCISD8.
- Hu, Chang-Yu; Xu, Lu. 1997. Developing
Molecular Identification Numbers by an All-Paths Method. Journal of Chemical
Information and Computer Sciences. 37 (2): 311-315. ISSN: 0095-2338;
CODEN: JCISD8.
- Huang, P.; Kim, S.; Loew, G. 1997.
Development of a Common 3D Pharmacophore for Delta-Opioid Recognition from
Peptides and Non-Peptides using a Novel Computer Program. Journal of Computer-
Aided Molecular Design. 11 (1): 21-28. ISSN: 0920-654X; CODEN:
JCADEQ.
- Hbel, S.; Franke, R. 1991. EVAL - A new tool
to evaluate topological pharmacophores. In: Gmehling, Jrgen, ed. Software
development in chemistry 5 (Proceedings of the 5th Workshop "Computers in
Chemistry", Oldenburg, [Germany,] November 21-23, 1990). Berlin: Springer-
Verlag; 1991. 85-90. ISBN: 3-540-53532-2; LC 91-18942.
- Hudson, Brian D.; Hyde, Richard M.; Rahr,
Elizabeth; Wood, John; Osman, Julian. 1996. Parameter Based Methods for
Compound Selection from Chemical Databases. Quantitative Structure-Activity
Relationships. 15 (4): 285-289. ISSN: 0931-8771; CODEN: QSARDI.
- Huguet, Pascal; Sultan, Osman. 1993. The
DARC in-house packages as a library of stand-alone functions for building applications in
handling chemical information. In: Warr, Wendy A., ed. Chemical Structures 2:
The International Language of Chemistry: Proceedings of the 2nd International
Conference; 1990 June 3 - 7; Noordwijkerhout, The Netherlands. Berlin:
Springer-Verlag; 1993. 181-183. ISBN: 3-540-56369-5; LC 92-45010.
- Humblet, Christine C.; Dunbar, James B., Jr.
1993. 3D Database Searching and Docking Strategies. Annual Reports in Medicinal
Chemistry. 28: 275-284. ISSN: 0065-7743; CODEN: ARMCBI.
- Humblet, Christine C.; Lunney, Elizabeth A.;
Buckheit, R. W., Jr.; Doggett, C.; Wong, R.; Antonucci, T. K. 1993. Characterization of
two structurally novel HIV-1 protease inhibitors identified by rational selection.
Antiviral Research. 21 (1): 73-84. ISSN: 0166-3542; CODEN:
ARSRDR.
- Humblet, Christine C.; Lunney, Elizabeth A.;
Mirzadegan, T. 1993. Docking ligands in the receptor cavity: What have we learned?
In: Wermuth, Camille-Georges, ed. Trends in QSAR and Molecular Modelling 92
(Proceedings of the 9th European Symposium on Structure-Activity Relationships: QSAR
and Molecular Modelling, September 7-11, 1992, Strasbourg, France). Leiden,
Netherlands: ESCOM; 1993. 35-43. ISBN: 90-72199-13-8.
- Humblet, Christine C.; Marshall, Garland R.
1980. Pharmacophore identification and receptor mapping. Annual Reports in
Medicinal Chemistry. 15: 267-276. ISSN: 0065-7743; CODEN: ARMCBI.
- Humblet, Christine C.; Marshall, Garland R.
1981. Three-dimensional computer modeling as an aid to drug design. Drug
Development Research. 1 (4): 409-434. ISSN: 0272-4391; CODEN:
DDREDK.
- Humblet, Christine C.; Mirzadegan, Taraneh.
1992. Three-dimensional models of G-protein coupled receptors. Annual Reports in
Medicinal Chemistry. 27: 291-300. ISSN: 0065-7743; CODEN: ARMCBI.
- Hunter, C. N.; Artymiuk, Peter J.; van Amerongen,
H. 1994. Many chlorophylls make light work. Current Biology. 4
(4): 344-346. ISSN: 0960-9822; CODEN: CUBLE2.
- Hurlburt, N. E.; Anacker, L. W.; Kopelman, R.
1991. Visualizing chemical kinetics in fractal domains. In: Nielson, G. M.; Rosenblum, L.,
eds. Visualization '91. Proceedings of the 2nd IEEE Visualization Conference [22-25
October 1991, San Diego, CA]. Los Alamitos, CA: IEEE Computer Society Press;
1991. 364-367,434. ISBN: (none); IEEE catalog no. 91CH3046-0.
- Hurst, Tad. 1993. Flexible 3D Searching: The
Directed Tweak Technique. In: Abstracts of Papers, 206th American Chemical
Society National Meeting. Washington, DC: American Chemical Society; 1993.
CINF-2. ISBN: 0-8412-2620-2; ISSN 0065-7727.
- Hurst, Tad. 1994. Examining the Torsional
Space of Molecules using the Directed Tweak Technique. In: Abstracts of Papers,
207th American Chemical Society National Meeting [13-17 March 1994, San Diego,
CA]. Washington, DC: American Chemical Society; 1994. COMP-109. ISBN: 0-
8412-2774-8; ISSN 0065-7727.
- Hurst, Tad. 1994. Flexible 3D Searching: The
Directed Tweak Technique. Journal of Chemical Information and Computer
Sciences. 34 (1): 190-196. ISSN: 0095-2338; CODEN: JCISD8.
- Hurst, Tad. 1995. Representation of
Combinatorial Library Information in the SLN Structure Language. In: Abstracts of
Papers, 210th American Chemical Society National Meeting [20-24 August 1995, Chicago,
IL]. Washington, DC: American Chemical Society; 1995. CINF-58. ISBN: 0-8412-
3222-9; ISSN 0065-7727.
- Hurst, Tad; DePriest, Scott. 1994. The Molecular
Spreadsheet as a focal point for a drug discovery strategy. In: Collier, H., ed.
Further Advances in Chemical Information (Proceedings of the Montreux
International Chemical Information Conference, Annecy, France, 18-20 October
1993). Cambridge, England: The Royal Society of Chemistry; 1994. 56-66. ISBN:
0-85186-545-3; ISSN 0260-6291.
- Hyams, M. 1984. Multilevel retrieval of new
patent compounds. In: Barnard, John M., ed. Computer Handling of Generic
Chemical Structures. Aldershot, Hampshire, England: Gower; 1984. 202-217.
ISBN: 0-566-03515-4; LC 84-13725.
- Hyams, M. 1987. Information for chemists --
A European viewpoint. ASLIB Proceedings. 39 (5): 169-181. ISSN: 0001-
253X; CODEN: ASLPAO.
- Hylands, Peter J.; Nisbet, Louis J. 1991. The
search for molecular diversity (I): Natural products. Annual Reports in Medicinal
Chemistry. 26: 259-269. ISSN: 0065-7743; CODEN: ARMCBI.
- Ibison, P.; Jacquot, M.; Kam, F.; Neville, A. G.;
Simpson, R. W.; Tonnelier, Christian A. G.; Venczel, T.; Johnson, A. Peter. 1993.
Chemical literature data extraction: The CLiDE project. Journal of Chemical
Information and Computer Sciences. 33 (3): 338-344. ISSN: 0095-2338;
CODEN: JCISD8.
- Ihlenfeldt, Wolf-Dietrich; Gasteiger, Johann.
1991. Synthesis Planning based upon the Similarity of Chemical Structures. In: Gmehling,
Jrgen, ed. Software development in chemistry 5 (Proceedings of the 5th
Workshop "Computers in Chemistry", Oldenburg, [Germany,] November 21-23,
1990). Berlin: Springer-Verlag; 1991. 59-67. ISBN: 3-540-53532-2; LC 91-18942.
- Ihlenfeldt, Wolf-Dietrich; Gasteiger, Johann.
1995. Augmenting connectivity information by compound name parsing: Automatic
assignment of stereochemistry and isotope labeling. Journal of Chemical Information
and Computer Sciences. 35 (4): 663-674. ISSN: 0095-2338; CODEN:
JCISD8.
- Ihlenfeldt, Wolf-Dietrich; Gasteiger, Johann.
1995. Beyond the hyperactive molecule: Search, salvage and visualization of chemical
information from the Internet. In: Hunter, Lawrence; Klein, Teri E., eds.
Proceedings of the 1996 Pacific Symposium on Biocomputing [3-6 January1996,
Hawaii]. Singapore: World Scientific; 1995. 384-395.
- Ihlenfeldt, Wolf-Dietrich; Gasteiger, Johann.
1996. Computer-assisted planning of organic syntheses: The second generation of
programs. Angewandte Chemie, International Edition in English. 34
(23/24): 2613-2633. ISSN: 0570-0833; CODEN: ACIEAY.
- Ihlenfeldt, Wolf-Dietrich; Takahashi, Yoshimasa;
Abe, Hidetsugu. 1995. Dataflow processing in a global networked context: A solution
for the computational methods pool management problem. In: Hunter, Lawrence;
Shriver, Bruce D., eds. Proceedings of the 28th Annual Hawaii International
Conference on System Sciences [3-6 January 1995, Wailea, HI]. Los Alamitos, CA:
IEEE Computer Society Press; 1995. 227-236. ISBN: 0-8186-6921-7; ISSN 1060-3425; IEEE
order no. 6921-02.
- Ihlenfeldt, Wolf-Dietrich; Takahashi, Y.;
Abe, Hidetsugu; Sasaki, S. 1993. Algorithm development in chemistry: The detection
of common three-dimensional substructures in large sets of possibly flexible molecules.
In: Doyama, Masao, ed. Computer Aided Innovation of New Materials. II
(Proceedings of the 2nd International Conference and Exhibition on Computer
Applications to Materials and Molecular Science and Engineering -- CAMSE'92, Pacifico
Yokohama, Yokohama, Japan, September 22-25, 1992). Amsterdam: North-
Holland; 1993. 1155-1158. ISBN: 0-444-89778-X; LC 92-45915.
- Ihlenfeldt, W. D.; Gasteiger, Johann. 1994.
Hash codes for the identification and classification of molecular structure elements.
Journal of Computational Chemistry. 15 (8): 793-813. ISSN: 0192-8651;
CODEN: JCCHDD.
- Iijima, Hiroshi; Dunbar, James B., Jr.; Marshall,
Garland R. 1987. Calibration of effective van der Waals atomic contact radii for
proteins and peptides. Proteins: Structure, Function, and Genetics. 2 (4):
330-339. ISSN: 0887-3585; CODEN: PSFGEY.
- Ina, Satoshi; Hatano, Yasuyo; Kashiwagi,
Hiroshi. 1993. Computer graphics visualization of electrostatic potential around a
biomolecule. Bioimages. 1 (1): 37-40. ISSN: 0919-2719; CODEN:
BIOIFW.
- International Online Information Meeting, ed.
1982. 6th International Online Information Meeting: London, 7-9 December,
1982. Oxford: Learned Information; 1982. 483 pp. ISBN: 0-904933-39-3; LC 84-
114023.
- International Online Information Meeting, ed.
1983. 7th International Online Information Meeting: London, 6-8 December,
1983. Oxford: Learned Information; 1983. 482 pp. ISBN: 0-904933-42-3.
- International Online Information Meeting, ed.
1984. 8th International Online Information Meeting: London, 4-6 December,
1984. Oxford: Learned Information; 1984. 556 pp. ISBN: 0-904933-47-4.
- International Online Information Meeting, ed.
1985. Online Information 85. (Proceedings of the 9th International Online
Information Meeting, London, 3-5 December 1985). Oxford: Learned
Information; 1985.
- International Online Information Meeting, ed.
1986. Online Information 86. (Proceedings of the 10th Online Information
Meeting: London, December, 1986). Oxford: Learned Information; 1986. ISBN: 0-
904933-57-1.
- International Online Information Meeting, ed.
1987. Online Information 87. (Proceedings of the 11th International Online
Information Meeting, London, 8-10 December, 1987). Oxford: Learned
Information; 1987. 552 pp. ISBN: 0-904933-62-8.
- International Online Information Meeting, ed.
1988. Online Information 88. (Proceedings of the 12th International Online
Information Meeting, London, December, 1988). Oxford: Learned Information;
1988. ISBN: 0-904933-68-7.
- International Online Information Meeting, ed.
1989. Online Information 89. (Proceedings of the 13th International Online
Information Meeting, London, December, 1989). Oxford: Learned Information;
1989. ISBN: 0-904933-72-5.
- International Online Information Meeting, ed.
1990. Online Information 90. (Proceedings of the 14th International Online
Information Meeting, London, December, 1990). Oxford: Learned Information;
1990. ISBN: 0-904933-75-X.
- International Union of Crystallography. 1984.
Molecular Structures and Dimensions. International Union of
Crystallography; 1984.
- International Union of Crystallography, ed. 1987.
Crystallographic Databases - Information Content, Software Systems, Scientific
Applications. Bonn, Cambridge, and Chester: Data Commission of the
International Union of Crystallography; 1987. 221 pp.
- Islam, Suhail A.; Sternberg, Michael J. E. 1989.
A relational database of protein structures designed for flexible enquiries about
conformation. Protein Engineering. 2 (6): 431-442. ISSN: 0269-2139;
CODEN: PRENE9.
- Ivanciuc, Ovidiu; Balaban, Alexandru T. 1992.
Recurrence relationships for the computation of the number of Kekule structures.
Journal of Mathematical Chemistry. 11 (1-3): 169-177. ISSN: 0259-9791;
CODEN: JMCHEG.
- Ivanciuc, Ovidiu; Balaban, Alexandru T. 1994.
Design of topological indexes. Part 5. Precision and error in computing graph theoretic
invariants for molecules containing heteroatoms and multiple bonds. MATCH.
30: 117-139. ISSN: 0340-6253; CODEN: MATCDY.
- Ivanciuc, Ovidiu; Balaban, Alexandru T. 1994.
Design of topological indexes. Part 8. Path matrixes and derived molecular graph
invariants. MATCH. 30: 141-152. ISSN: 0340-6253; CODEN:
MATCDY.
- Ivanciuc, Ovidiu; Balaban, Alexandru T. 1996.
Characterization of chemical structures by the atomic counts of self-returning walks: On
the construction of isocodal graphs. Croatica Chemica Acta. 69 (1): 63-74.
ISSN: 0011-1643; CODEN: CCACAA.
- Ivanciuc, Ovidiu; Balaban, Alexandru T. 1996.
Design of topological indexes. Part 3. New identification numbers for chemical structures:
MINID and MINSID. Croatica Chemica Acta. 69 (1): 9-16. ISSN: 0011-
1643; CODEN: CCACAA.
- Ivanciuc, Ovidiu; Balaban, Alexandru T. 1996.
Design of topological indexes. Part 6. A new topological parameter for the steric effect of
alkyl substituents. Croatica Chemica Acta. 69 (1): 75-83. ISSN: 0011-1643;
CODEN: CCACAA.
- Ivanciuc, Ovidiu; Balaban, Teodor Silviu; Balaban,
Alexandru T. 1993. Chemical graphs with degenerate topological indexes based on
information on distances. Journal of Mathematical Chemistry. 14 (1): 21-
33. ISSN: 0259-9791; CODEN: JMCHEG.
- Ivanciuc, Ovidiu; Balaban, Teodor Silviu; Balaban,
Alexandru T. 1993. Design of topological indexes. Part 4. Reciprocal distance matrix,
related local vertex invariants, and topological indices. Journal of Mathematical
Chemistry. 12 (1-4): 309-318. ISSN: 0259-9791; CODEN: JMCHEG.
- Ivanciuc, Ovidiu; Balaban, Teodor Silviu; Filip,
Petru; Balaban, Alexandru T. 1992. Design of topological indexes. Part 7. Analytical
formulae for local vertex invariants of linear and monocyclic molecular graphs.
MATCH. 28: 151-164. ISSN: 0340-6253; CODEN: MATCDY.
- Ivanov, J.; Karabunarliev, St.; Mekenyan, O.
1994. 3DGEN: A system for exhaustive 3D molecular design proceeding from molecular
topology. Journal of Chemical Information and Computer Sciences. 34
(2): 234-243. ISSN: 0095-2338; CODEN: JCISD8.
- Jackson, M. D. 1991. The application of
SAS/Graph in theoretical chemistry. Scientific Computing & Automation.
7 (12): 23-25. ISSN: 0891-9003; CODEN: SCOAEG.
- Jackson, Mark D. 1991. Graphical analysis and
visualization of 3-D properties of molecules and solids. Journal of Chemical
Information and Computer Sciences. 31 (1): 127-131. ISSN: 0095-2338;
CODEN: JCISD8.
- Jackson, S. E. 1984. Experiences of a patent
searcher. In: Barnard, John M., ed. Computer Handling of Generic Chemical
Structures. Aldershot, Hampshire, England: Gower; 1984. 30-37. ISBN: 0-566-
03515-4; LC 84-13725.
- Jaen, Juan C.; Wise, Lawrence D.; Caprathe, Bradley
W.; Tecle, Haile; Bergmeier, Stephen; Humblet, Christine C.; Heffner, Thomas G.; Meltzer,
Leonard T.; Pugsley, Thomas A. 1990. 4-(1,2,5,6-Tetrahydro-1-alkyl-3-pyridinyl)-2-
thiazolamines: A novel class of compounds with central dopamine agonist properties.
Journal of Medicinal Chemistry. 33 (1): 311-317. ISSN: 0022-2623;
CODEN: JMCMAR.
- Jakes, S. E.; Watts, N.; Willett, Peter; Bawden,
David; Fisher, J. D. 1987. Pharmacophoric pattern matching in files of 3D chemical
structures: Evaluation of search performance. Journal of Molecular Graphics.
5 (1): 41-48. ISSN: 0263-7855; CODEN: JMGRDV.
- Jakes, S. E.; Willett, Peter. 1986.
Pharmacophoric pattern matching in files of 3D chemical structures: Selection of
interatomic distance screens. Journal of Molecular Graphics. 4 (1): 12-20.
ISSN: 0263-7855; CODEN: JMGRDV.
- James, Craig A.; Weininger, David. 1995. A
database system for combinatorial synthesis experiments. Network Science.
1 (1). (http://www.netsci.c
om/Science/Combichem/feature06.html). ISSN: 1092-7360; CODEN: NESCF2.
- Jardine, N.; van Rijsbergen, C. J. 1971. The
use of hierarchical clustering in information retrieval. Information Storage and
Retrieval. 7: 217-240. ISSN: 0020-0271; CODEN: IFSRAS.
- Jarvis, R. A.; Patrick, Edward A. 1973.
Clustering Using a Similarity Measure Based on Shared Near Neighbors. IEEE
Transactions on Computers. C-22 (11): 1025-1034. ISSN: 0018-9340; CODEN:
ITCOB4.
- Jenkins, S. 1995. Drawn to molecules: A
review of 2D chemical drawing packages. SciTech Journal. 5 (1): 18-23.
ISSN: 1072-0995; CODEN: SITJE8.
- Jensen, Birthe; Jorgensen, Flemming S.; Kofod,
Helmer, eds. 1990. Frontiers in Drug Research: Crystallographic and
Computational Methods. Proceedings of the Alfred Benzon Symposium 28 held at the
premises of the Royal Danish Academy of Sciences and Letter, Copenhagen, June 11-15,
1989. Copenhagen: Munksgaard; 1990. 417 pp. ISBN: 8716103912; ISSN 0105-
3639.
- Jeong, Lak S.; Nicklaus, Marc C.; George, Clifford;
Marquez, Victor E. 1994. Facile fluorination of deoxy-4'-thiopyrimidine nucleosides
with "down" hydroxyl groups. Retention of configuration after fluoride opening of the
quaternized N3-MEM anhydronucleosides. Tetrahedron Letters. 35 (41):
7575-7576. ISSN: 0040-4039; CODEN: TELEAY.
- Jeong, Lak S.; Nicklaus, Marc C.; George, Clifford;
Marquez, Victor E. 1994. Unanticipated retention of configuration in the DAST
fluorination of deoxy-4'-thiopyrimidine nucleosides with "up" hydroxyl groups.
Tetrahedron Letters. 35 (41): 7569-7572. ISSN: 0040-4039; CODEN:
TELEAY.
- Jerding, Dean F.; Stasko, John T. 1995. Using
information murals in visualization applications. In: Myers, Brad A., ed. UIST `95.
Proceedings of the 8th Annual ACM Symposium on User Interface Software and
Technology [14-17 November, 1995, Pittsburgh, PA]. New York: ACM; 1995. 73-
74. ISBN: 0-89791-709-X; ACM order no. 429952.
- Jerman-Blazic, Borka; Fabic-Petrac, Irena; Randic,
Milan. 1989. Evaluation of the molecular similarity and property prediction for
QSAR purposes. Chemometrics and Intelligent Laboratory Systems. 6:
49- 63. ISSN: 0169-7439; CODEN: CILSEN.
- Jin, J. S.; Greenfield, H.; Seo, J. W.; Tang, H. M.
1996. Object-oriented image processing in multimedia systems. Proceedings of the
SPIE - The International Society for Optical Engineering. 2663: 233-241. ISSN:
0277-786X; CODEN: PSISDG.
- Jochum, Clemens. 1987. Building structure-
oriented numerical factual databases: The Beilstein Example. World Patent
Information. 9 (3): 147-151. ISSN: 0172-2190; CODEN: WPAID2.
- Jochum, Clemens. 1990. Computer
management of factual and structural databases: A case study. Intelligent Instruments
& Computers. 8 (3): 141-143. ISSN: 0889-8308; CODEN: IICOEW.
- Jochum, Clemens. 1990. Computerizing
Beilstein. In: Heller, Stephen R., ed. The Beilstein Online Database:
Implementation, Content, and Retrieval. Washington, DC: American Chemical
Society; 1990. 10-23. ISBN: 0-8412-1862-5; ISSN 0097-6156; LC 90-4194.
- Jochum, Clemens. 1992. The 1992 Beilstein
Workshop on Similarity in Organic Chemistry. Journal of Chemical Information and
Computer Sciences. 32 (6): 577. ISSN: 0095-2338; CODEN: JCISD8.
- Jochum, Clemens. 1992. The future of chemical
information: Information specialists versus end user searching. In: Collier, Harry R., ed.
Recent Advances in Chemical Information (Proceedings of the Montreux 1991
International Chemical Information Conference, Annecy, France, 23-25 September
1991). Cambridge, England: The Royal Society of Chemistry; 1992. 1-6. ISBN: 0-
85186-496-1; ISSN 0260-6291.
- Jochum, Clemens. 1993. The
Beilstein information system is not a reaction database, or is it? In: Doyama, Masao, ed.
Computer Aided Innovation of New Materials. II (Proceedings of the 2nd
International Conference and Exhibition on Computer Applications to Materials and
Molecular Science and Engineering -- CAMSE'92, Pacifico Yokohama, Yokohama, Japan,
September 22-25, 1992). Amsterdam: North-Holland; 1993. 957-962. ISBN: 0-444-
89778-X; LC 92-45915.
- Jochum, Clemens. 1994. The Beilstein
Information System is not a reaction database, or is it? Journal of Chemical
Information and Computer Sciences. 34 (1): 71-73. ISSN: 0095-2338; CODEN:
JCISD8.
- Jochum, Clemens; Hicks, Martin G.; Sunkel,
Josef. 1990. The 1990 Beilstein Workshop on Computer Reaction Management in
Organic Chemistry. Journal of Chemical Information and Computer Sciences.
30 (4): 351. ISSN: 0095-2338; CODEN: JCISD8.
- Jochum, Clemens; Lawson, S. 1986. The
Beilstein-online database project. In: Willett, Peter, ed. Modern Approaches to
Chemical Reaction Searching. Aldershot, Hampshire, England: Gower; 1986.
165-169. ISBN: 0-566-03550-2; LC 86-3153.
- Jochum, Clemens; Welford, Stephen M. 1987.
Structure registration and retrieval in the Beilstein online system. Chemical
Information Bulletin. 39 (1): 24. ISSN: 0364-1910.
- Jochum, Clemens; Wittig, Gudrun; Welford,
Stephen M. 1987. Search possibilities depend on the data structure: The Beilstein
facts. Mitteilungsblatt - Gesellschaft Deutscher Chemiker, Fachgruppe Chemie-
Information. 11: 12-20. ISSN: 0178-4927; CODEN: MGDIEF.
- Jochum, Clemens J.; Lawson, Alexander J.; Ernst,
Sylvia D. 1995. Numerical databases of chemical properties in a client/server
relationship: A contrast of the Beilstein file in inhouse and online environments. In:
Bernardi, Fernando; Rivail, Jean-Louis, eds. E.C.C.C. 1, Computational Chemistry
(F.E.C.S. conference, Nancy, France, May 1994). Woodbury, NY: AIP Press; 1995.
686-700. ISBN: 1-563-96457-0; ISSN 0094-243X; LC 95-75843.
- Joergensen, Uffe Grae. 1995. Molecular
databases. In: ?, ed. Astrophysical Applications of Powerful New
Databases. ?: ?; 1995. 179-203. ISBN: (none); ISSN 1050-3390.
- Johnson, A. Peter; Bayada, Denis M.; Chau,
Adrian. 1995. C3: Clustering and Common Core Detection (Computational Aspects
of Chemical Libraries: Abstracts of the Molecular Graphics and Modelling Society
Conference, University of Leeds, UK, 10-12 April, 1995). Chemical Design Automation
News. 10 (4): 39. ISSN: 0886-6716; CODEN: CDANEK.
- Johnson, A. Peter; Cook, Anthony P. F. 1986.
Automatic keyword generation for reaction searching. In: Willett, Peter, ed.
Modern Approaches to Chemical Reaction Searching. Aldershot,
Hampshire, England: Gower; 1986. 184-201. ISBN: 0-566-03550-2; LC 86-3153.
- Johnson, A. Peter; Marshall, Chris; Judson, Philip
N. 1992. Some recent progress in the development of the LHASA computer system
for organic synthesis design: starting-material-oriented retrosynthetic analysis. Recueil
des Traveaux Chimiques des Pays-Bas. 111 (4): 311-317. ISSN: 0165-0513;
CODEN: RTCPA3.
- Johnson, A. Peter; Marshall, Chris; Judson, Philip
N. 1992. Starting material oriented retrosynthetic analysis in the LHASA program. 1.
General description. Journal of Chemical Information and Computer Sciences.
32 (5): 411-417. ISSN: 0095-2338; CODEN: JCISD8.
- Johnson, A. Peter; Zsoldos, Zsolt. 1995.
Visualization in the SPROUT molecular design program. In: Hunter, Lawrence; Klein,
Teri E., eds. Proceedings of the 1996 Pacific Symposium on Biocomputing [3-6
January1996, Hawaii]. Singapore: World Scientific; 1995. 408-422.
- Johnson, Mark Allyn. 1989. A Review and
Examination of the Mathematical Spaces Underlying Molecular Similarity Analysis.
Journal of Mathematical Chemistry. 3 (2): 117-145. ISSN: 0259-9791;
CODEN: JMCHEG.
- Johnson, Mark Allyn. 1990. Similarity-based
methods for predicting chemical and biological properties: A brief overview from a
statistical perspective. In: Bawden, David; Mitchell, Eleanor M., eds. Chemical
Information Systems: Beyond the Structure Diagram. Chichester, UK: Ellis
Horwood; 1990. 149-159. ISBN: 0-13-126582-2; LC 90-43930.
- Johnson, Mark Allyn; Basak, Subhash; Maggiora,
Gerald. 1988. A characterization of molecular similarity methods for property
prediction. Mathematical and Computer Modelling. 11: 630-634. ISSN:
0895-7177; CODEN: MCMOEG.
- Johnson, Mark Allyn; Gifford, Eric; Tsai, Chun
Che. 1990. Similarity concepts in modeling chemical transformation pathways. In:
Johnson, Mark A.; Maggiora, Gerald M., eds. Concepts and Applications of
Molecular Similarity. New York: John Wiley & Sons; 1990. 289-320. ISBN: 0-
471-62175-7; LC 89-49633.
- Johnson, Mark Allyn; Lajiness, Michael S.; Maggiora,
Gerald M. 1989. Molecular similarity: A basis for designing drug screening programs.
In: Fauchre, Jean-Luc, ed. QSAR: Quantitative Structure-Activity Relationships in
Drug Design (Proceedings of the 7th European Symposium on QSAR held in Interlaken,
Switzerland, September 5-9, 1988). New York: Alan R. Liss; 1989. 167-171. ISBN:
0-8451-5141-X; ISSN 0361-7742; LC 88-38355.
- Johnson, Mark Allyn; Maggiora, Gerald M., eds.
1990. Concepts and Applications of Molecular Similarity. New York:
John Wiley & Sons; 1990. 393 p. ISBN: 0-471-62175-7; LC 89-49633.
- Johnson, Mark Allyn; Maggiora, Gerald M.; Lajiness,
Michael S.; Moon, Joseph B.; Petke, James D.; Rohrer, Douglas C. 1995. Molecular
similarity analysis: Applications in drug discovery. In: van de Waterbeemd, Han, ed.
Advanced Computer-Assisted Techniques in Drug Discovery.
Weinheim: VCH; 1995. 89-110. ISBN: 3-527-29248-9; LC 94-39495.
- Johnson, Mark Allyn; Naim, Mary; Nicholson,
Victor; Tsai, Chun Che. 1987. Unique mathematical features of the substructure
metric approach to quantitative molecular similarity analysis. In: King, R. B.; Rouvray,
Dennis H., eds. Graph Theory and Topology in Chemistry. Amsterdam
& New York: Elsevier; 1987. 219-225. ISBN: 0-444-42882-8; ISSN 0167-6881.
- Johnson, Pam; Maliski, Edward G. 1994.
Processing the Ore of Database Mining: Evaluate and Edit Large Hitlists through Cluster
Browsing. Chemical Design Automation News. 9 (11/12): 1,25-27. ISSN:
0886-6716; CODEN: CDANEK.
- Jones, Gareth. 1994. Genetic algorithms for chemical
structure handling and molecular recognition. University of Sheffield: University of
Sheffield, Sheffield, England; 1994. (Ph.D. dissertation).
- Jones, Gareth; Brown, Robert D.; Clark, David E.;
Willett, Peter; Glen, Robert C. 1993. Searching databases of two-dimensional and
three-dimensional chemical structures using genetic algorithms. In: Forrest, S., ed.
Proceedings of the Fifth International Conference on Genetic Algorithms.
San Mateo, CA: Morgan Kaufmann; 1993. 597-602.
- Jones, Gareth; Robertson, Alexander M.; Willett,
Peter. 1993. The Use of Genetic Algorithms for Identifying Equifrequent Groupings
and for Searching Databases of Flexible Chemical Molecules. Information Research
News. 4 (2): 2-11. .
- Jones, Gareth; Willett, Peter. 1995. Docking
small-molecule ligands into active sites. Current Opinions in Biotechnology.
6 (6): 652-656. ISSN: 0958-1669; CODEN: CUOBE3.
- Jones, Gareth; Willett, Peter; Glen, Robert C.
1994. Genetic Algorithms and their Application to Problems in Chemical Structure
Handling. In: Collier, Harry R., ed. Proceedings of the [6th] 1994 International
Chemical Information Conference (Annecy, France, 17-19 October 1994). Calne,
England: Infonortics Ltd.; 1994. 135-148. ISBN: 1-873699-13-1; LC 95-233875.
- Jones, Gareth; Willett, Peter; Glen, Robert C.
1995. A genetic algorithm for flexible molecular overlay and pharmacophore elucidation.
Journal of Computer-Aided Molecular Design. 9 (6): 532-549. ISSN: 0920-
654X; CODEN: JCADEQ.
- Jones, Gareth; Willett, Peter; Glen, Robert C.
1995. A Genetic Algorithm for Flexible Molecular Overlay and Pharmacophore
Elucidation (Computational Aspects of Chemical Libraries: Abstracts of the Molecular
Graphics and Modelling Society Conference, University of Leeds, UK, 10-12 April, 1995).
Chemical Design Automation News. 10 (4): 39. ISSN: 0886-6716; CODEN:
CDANEK.
- Jones, Gareth; Willett, Peter; Glen, Robert C.
1995. Molecular recognition of a receptor sites using a genetic algorithm with a description
of desolvation. Journal of Molecular Biology. 245 (1): 43-53. ISSN: 0022-
2836; CODEN: JMOBAK.
- Jones, G.; Willett, P.; Glen, R. C.; Leach, A. R.;
Taylor, R. 1997. Development and Validation of a Genetic Algorithm for Flexible
Docking. Journal of Molecular Biology. 267 (3): 727-748. ISSN: 0022-2836;
CODEN: JMOBAK.
- Jones, T. Alwyn; Thirup, S. 1986. Using
known substructures in protein model building and crystallography. EMBO
Journal. 5 (4): 819-822. ISSN: 0261-4189; CODEN: EMJODG.
- Jones, T. Alwyn; Zou, J.-Y.; Cowan, S. W.;
Kjeldgaard, M. 1991. Improved methods for Building Protein Models in Electron
Density Maps and the Location of Errors in these Models. Acta Crystallographica,
Section A: Foundations of Crystallography. A47: 110-119. ISSN: 0108-7673;
CODEN: ACACEQ.
- Jonish, David P.; Millett, Kenneth C.
1987. Extrinsic topological chirality indices of molecular graphs. In: King, R. B.; Rouvray,
Dennis H., eds. Graph Theory and Topology in Chemistry. Amsterdam
& New York: Elsevier; 1987. 82-90. ISBN: 0-444-42882-8; ISSN 0167-6881.
- Jordan, Shaun N.; Leach, Andrew R.; Bradshaw,
John. 1995. The Application of Neural Networks in Conformational Analysis. 1.
Prediction of Minimum and Maximum Interatomic Distances. Journal of Chemical
Information and Computer Sciences. 35 (3): 640-650. ISSN: 0095-2338;
CODEN: JCISD8.
- Jordan, Shaun N.; Leach, Andrew R.; Bradshaw,
John. 1995. Neural networks in inhibitor design. In: Bernardi, Fernando; Rivail,
Jean-Louis, eds. E.C.C.C. 1, Computational Chemistry (F.E.C.S. conference, Nancy,
France, May 1994). Woodbury, NY: AIP Press; 1995. 550-555. ISBN: 1-563-96457-0;
ISSN 0094-243X; LC 95-75843.
- Jovanovic, Antonije D. 1988. Combinatorial
characterization of hexagonal systems. Discrete Applied Mathematics. 19
(1-3): 259-270. ISSN: 0166-218X; CODEN: DAMADU.
- Ju, Shiguang; Chapa, S. V.; Aldny, P.
1994. Visualization of the database. In: Rongxi, T., ed. Proceedings of the 4th
International Conference on Computer - Aided Drafting, Design and Manufacturing
Technology [26-29 Aug. 1994, Beijing, China]. Beijing, China: Int. Acad.
Publishers; 1994. 531-536.
- Judson, Philip N. 1990. Recent developments
in reaction indexing. In: Collier, Harry R., ed. Chemical Information 2:
Information in Chemistry, Pharmacology and Patents (2nd Proceedings of the
International [Chemical Information] Conference, Montreux, Switzerland, [24-26]
September, 1990). Berlin and New York: Springer-Verlag; 1990. 13-16. ISBN: 0-
387-53199-8, 3-540-53199-8 (Berlin); ISSN 0911-9566.
- Judson, Philip N. 1992. QSAR and expert
systems in the prediction of biological activity. Pesticide Sciences. 36 (2):
155-160. ISSN: 0031-613X; CODEN: PSSCBG.
- Judson, Philip N. 1992. Structural Similarity
Searching Using Descriptors Developed for Structure-activity Relationship Studies.
Journal of Chemical Information and Computer Sciences. 32 (6): 657-663.
ISSN: 0095-2338; CODEN: JCISD8.
- Judson, Philip N. 1994. Rule induction for
systems predicting biological activity. (Erratum to document cited in CA120:76590).
Journal of Chemical Information and Computer Sciences. 34 (4): 1028.
ISSN: 0095-2338; CODEN: JCISD8.
- Judson, Philip N. 1994. Structural similarity
searching using descriptors developed for structure-activity relationship studies. (Erratum
to document cited in CA117:233063). Journal of Chemical Information and Computer
Sciences. 34 (4): 1028. ISSN: 0095-2338; CODEN: JCISD8.
- Judson, Philip N.; Combes, Robert D. 1996.
Artificial intelligence systems for predicting toxicity. Pestic. Outlook. 7
(4): 11-15. ISSN: 0956-1250; CODEN: PEOUEN.
- Judson, Philip N.; Fox, J.; Krause, P. J. 1996.
Using New Reasoning Technology in Chemical Information Systems. Journal of
Chemical Information and Computer Sciences. 36 (4): 621-624. ISSN: 0095-
2338; CODEN: JCISD8.
- Judson, Philip N.; Lea, Heather. 1996.
Accessing knowledge about chemical synthesis by computer. Chimica Oggi.
14 (9): 21-24. ISSN: 0392-839X; CODEN: CHOGDS.
- Judson, R. S.; Jaeger, E. P.; Treasurywala, A. M.
1994. A genetic algorithm-based method for docking flexible molecules.
Theochem. 114: 191-206. ISSN: 0166-1280; CODEN: THEODJ.
- Judson, R. S.; Tan, Y. T.; Mori, E.; Melius, C.; Jaeger,
E. P.; Treasurywala, A. M.; Mathiowetz, A. 1995. Docking flexible molecules: A case-
study of 3 proteins. Journal of Computational Chemistry. 16 (11): 1405-
1419. ISSN: 0192-8651; CODEN: JCCHDD.
- Jurs, Peter C., ed. 1986. Computer
software applications in chemistry. New York: John Wiley & Sons; 1986. 253 pp.
ISBN: 0-471-84735-6; LC 86-11088.
- Jurs, Peter C. 1986. Mathematical graph theory.
In: Jurs, Peter C., ed. Computer software applications in chemistry. New
York: John Wiley & Sons; 1986. 156-170 (chap. 111). ISBN: 0-471-84735-6; LC 86-11088.
- Jurs, Peter C. 1990. Chemometrics and
multivariate analysis in analytical chemistry. In: Lipkowitz, Kenny B.; Boyd, Donald B.,
eds. Reviews in Computational Chemistry. New York: VCH Publishers;
1990. 169-212. ISBN: 0-89573-754-X; ISSN 1069-3599.
- Jurs, Peter C., ed. 1996. Computer
software applications in chemistry. 2nd edition. New York: Wiley; 1996. 291 pp.
ISBN: 0-471-10587-2; LC 95-41349.
- Juvvadi, Padmaha; Dooley, David J.; Humblet,
Christine C.; Lu, Gina H.; Lunney, Elizabeth A.; Panek, Robert L.; Skeean, Richard;
Marshall, Garland R. 1992. Bradykinin and angiotensin II analogs containing a
conformationally constrained proline analog. International Journal of Peptide and
Protein Research. 40 (3-4): 163-170. ISSN: 0367-8377; CODEN: IJPPC3.