Building a common feature hypothesis for thymidylate synthase inhibition

Authors
Kim, SG Yoon, CJ Kim, SH Cho, YJ Kang, DI
Citation
Sg. Kim et al., Building a common feature hypothesis for thymidylate synthase inhibition, BIO MED CH, 8(1), 2000, pp. 11-17
Citations number
13
Categorie Soggetti
Chemistry & Analysis
Journal title
BIOORGANIC & MEDICINAL CHEMISTRY
ISSN journal
09680896 → ACNP
Volume
8
Issue
1
Year of publication
2000
Pages
11 - 17
Database
ISI
SICI code
0968-0896(200001)8:1<11:BACFHF>2.0.ZU;2-Q
Abstract
A set of 21 highly flexible competitive inhibitors of thymidylate synthase (TS; EC 2.1.1.45) covering a wide activity range (IC50 = 6 nM-100 mu M) has been investigated by three-dimensional quantitative structure-activity rel ationship (3D-QSAR). CATALYST(TM) was used to generate three-dimensional hy potheses to study the common interaction features among a set of thymidylat e synthase inhibitor. The verification of the hypothesis was achieved by us ing the molecules outside the training set. (C) 2000 Elsevier Science Ltd. All rights reserved.