Building a common feature hypothesis for thymidylate synthase inhibition |
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| Authors: | Kim S G Yoon C J Kim S H Cho Y J Kang D I |
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| Affiliation: | Department of Chemistry, The Catholic University of Korea, Puchon City, South Korea. |
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| 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 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. |
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