Building a common feature hypothesis for thymidylate synthase inhibition.
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 microM) has been investigated by three-dimensional quantitative structure-activity relationship (3D-QSAR). CATALYST was used to generate three-dimensional hypotheses to study the common interaction features among a set of thymidylate synthase inhibitor. The verification of the hypothesis was achieved by using the molecules outside the training set.
Kim
S G
SG
Department of Chemistry, The Catholic University of Korea, Puchon City, South Korea.
Yoon
C J
CJ
Kim
S H
SH
Cho
Y J
YJ
Kang
D I
DI
D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D013940:Thymidylate Synthase / Q000037:antagonists & inhibitors*
D004791:Enzyme Inhibitors; D013940:Thymidylate Synthase