Building a common feature hypothesis for thymidylate synthase inhibition Original Research Article

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 μM) 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.