ON THE USE OF CHEMICAL FUNCTION-BASED ALIGNMENTS AS INPUT FOR 3D-QSAR

Authors
LANGER T HOFFMANN RD
Citation
T. Langer et Rd. Hoffmann, ON THE USE OF CHEMICAL FUNCTION-BASED ALIGNMENTS AS INPUT FOR 3D-QSAR, Journal of chemical information and computer sciences, 38(2), 1998, pp. 325-330
Citations number
20
Categorie Soggetti
Computer Science Interdisciplinary Applications","Computer Science Information Systems","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
38
Issue
2
Year of publication
1998
Pages
325 - 330
Database
ISI
SICI code
0095-2338(1998)38:2<325:OTUOCF>2.0.ZU;2-L
Abstract
A set of 15 highly flexible competitive inhibitors of rat liver squale ne epoxidase (EC.1.14.99.7) covering a wide activity range (IC50 = 2 n M-10 mu M) has been investigated by three-dimensional quantitative str ucture-activity relationships (3D-QSAR). Conformational analysis of th e ligands was done by a quasirandom sampling approach with sequential poling. The alignment rule has been defined by a chemical function map ping based method. A comparative molecular field analysis (CoMFA) was performed using interaction energy matrices generated within the GRID program. This approach was shown to yield predictive QSAR models.