RAPID QUANTIFICATION OF MOLECULAR DIVERSITY FOR SELECTIVE DATABASE ACQUISITION

Authors
TURNER DB TYRRELL SM WILLETT P
Citation
Db. Turner et al., RAPID QUANTIFICATION OF MOLECULAR DIVERSITY FOR SELECTIVE DATABASE ACQUISITION, Journal of chemical information and computer sciences, 37(1), 1997, pp. 18-22
Citations number
17
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
37
Issue
1
Year of publication
1997
Pages
18 - 22
Database
ISI
SICI code
0095-2338(1997)37:1<18:RQOMDF>2.0.ZU;2-Q
Abstract
There is an increasing need to expand the structural diversity of the molecules investigated in lead-discovery programs. One way in which th is can be achieved is by acquiring external datasets that will. enhanc e an existing database. This paper describes a rapid procedure for the selection of external datasets using a measure of structural diversit y that is calculated from sums of pairwise intermolecular structural s imilarities.