Molecular diversity in chemical databases: Comparison of medicinal chemistry knowledge bases and databases of commercially available compounds

Journal of Chemical Information and Computer Sciences

Volumn 36, Issue 4, 1996, Pages 750-763

  Cummins, David J ^a   Andrews, C Webster ^a   Bentley, James A ^a   Cory, Michael ^a  

^a GLAXOSMITHKLINE   (United States)

Author keywords

Chemical descriptor; Database mining; Factor analysis; Hypercube; Outliers; Volume

Indexed keywords

DRUG;

ARTICLE; ARTIFICIAL INTELLIGENCE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; FACTUAL DATABASE;

ARTIFICIAL INTELLIGENCE; DATABASES, FACTUAL; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS;

EID: 0030191461     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci950168h     Document Type: Review

References (13)

1. Comprehensive Medicinal Chemistry (CMC); Molecular Design Limited: San Leandro, CA 94577. An electronic database version of the Drug Compendium that is Volume 6 of Comprehensive Medicinal Chemistry published by Pergamon Press in March 1990. Contains drugs already on the market.
2. MACCS-II Drug Data Report (MDDR), version 94.1; Molecular Design Limited: San Leandro, CA 94577. An electronic database version of the Prous Science Publishers journal Drug Data Report, extracted from issues starting mid-1988. Contains biologically active compounds in the early stages of drug development.
3. Available Chemicals Directory (ACD), version 94.1; Molecular Design Limited: San Leandro, CA 94577. Contains specialty and bulk chemicals from commercial sources.
4. SPECS/BioSPECS Database, version 94.5; Brandon Associates: Merrimack. NH 03054. Contains chemicals from private sources.
5. Andrews, C. W. Manuscript in preparation.
6. MedChem Version 3.54; Daylight Chemical Information Systems, Inc.: Claremont, CA 91711.
7. Hall, Lowell, H.; Kier, Lemont, B. Molconn-X, Version 2.0, A Program for Molecular Topology; Hall Associates Consulting: 2 Davis Street, Quincy, MA 02170.
8. Sutter, J. M.; Kalivas, J. H.; Lang, P. M. Which Principal Components to Utilize for Principal Components Regression. J. Chemometrics 1992, 6, 217-225.
9. SAS version 6.09; SAS Institute, Cary, NC 27512.
10. Afifi, A. A.; Clark, V. Computer Aided Multivariate Analysis; Wadsworth: copyright 1984.
11. The approximation of the volume of occupied hyperspace by partitioning the space into subintervals is analogous to Riemann integration. See: Thomas, G. B. Calculus and Analytic Geometry, 4th ed.; Addison-Wesley Publishing Company: Reading, MA. 1968.
12. Silverman, B. W. Density Estimation; Chapman & Hall: copyright 1986.
13. Hoaglin, D. C.; Mosteller, F.; Tukey, J. Understanding Robust and Exploratory Data Analysis; Wiley: copyright 1983.