CKB - The compound knowledge base: A text based chemical search system

Journal of Chemical Information and Computer Sciences

Volumn 42, Issue 6, 2002, Pages 1293-1295

  Walker, Matthew J ^a   Hull, Richard D ^a,b   Singh, Suresh B ^a  

^a MERCK RESEARCH LABORATORIES   (United States)

^b Hull Consulting Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DATABASE SYSTEMS; INTERFACES (COMPUTER); ONLINE SEARCHING; WORLD WIDE WEB;

COMPOUND KNOWLEDGE BASE;

COMPUTER SCIENCE;

EID: 0036865292     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0255329     Document Type: Article

References (20)

1. The term "Knowledge" in the name was given in the somewhat whimsical sense of "given what i know about this molecule, give me the rest....". In the formal sense the more correct term would be "Information". However, "Compound Information Base" name is already used for another project within Merck.
2. Chemical Abstract Service, http://www.cas.org.
3. (a) Sheridan, R.P. The Most Common Chemical Replacements in Drag-Like Compounds. J. Chem. Inf. Comput. Sci. 2002, 42, 103-108.
4. (b) Burden, F.R. A chemically intuitive molecular index based on the eigenvalues of a modified adjacency matrix. QSAR 1997, 16, 309-314.
5. (c) Burden, F.R. Molecular Identification Number for Substructure Searches. J. Chem. Inf. Comput. Sci. 1989, 29, 225-227.
6. Note ref 3c above discusses the occurrence of collisions, with no collisions in the 18 029 alkanes with 16 or fewer carbons (with lowest two eigenvalues to eight places) and two collisions in the 1560 alkenes of 11 carbons and less. We found collisions to occur with only 0.4% of the molecules in the Merck Corporate database.
7. (a) Wall, L. Practical Extraction and Report Language, version 5.005_03; http://www.perl.com.
8. (b) Wall, L.; Christiansen, T.; Schwartz, R.L. Programming Perl, 2nd ed.; O'Reilly & Associates, Inc.: 1996.
9. An excellent general description of regular expressions can be found in the following: Friedl, J.E.F. Mastering Regular Expressions; O'Reilly & Associates, Inc.: 1997.
10. Perl regular expression: s/[-_,.#]//.
11. Berkeley D.B., version 2.77, Sleepycat Software, http://www.sleepy-cat.com.
12. DB_File.pm, version 1.71, Marquess, P., http://cpan.perl.com.
13. Comprehensive Medicinal Chemistry Database version 1999.1, http://www.mdl.com/products/cmc.html, MDL Information Systems, Inc., http://www.mdl.com.
14. MDL Drug Data Report version 1999.2, http://www.mdl.com/products/ mddr.html, MDL Information Systems, Inc., http://www.mdl.com.
15. NCI Developmental Therapeutics Program Database, version 1994.1a, MDL Information Systems, Inc., http://www.mdl.com.
16. Standard Drug File, MACCS version ca. 1997, (discontinued product), MDL Information Systems, Inc., http://www.mdl.com.
17. ChemDraw Pro Plugin, version 5.0, CambridgeSoft Corporation, http://www.cambridgesoft.com.
18. MOLfile, http://www.mdl.com/downloads/ctfile/ctfile_subs.html, MDL Information Systems, Inc., http://www.mdl.com.
19. Integrated Scientific Information System, http://www.mdl.com/products/isis.html. MDL Information Systems, Inc., http://www.mdl.com.
20. Thor, Daylight CIS, Inc., http://www.daylight.com.