Dataset Information
In silico screening for identification of pyrrolidine derivatives dipeptidyl peptidase-IV inhibitors using COMFA, CoMSIA, HQSAR and docking studies.
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ABSTRACT:
SUBMITTER: Sharma MC
PROVIDER: S-EPMC5653681 | biostudies-literature | 2017
REPOSITORIES: biostudies-literature
Publications
In silico screening for identification of pyrrolidine derivatives dipeptidyl peptidase-IV inhibitors using COMFA, CoMSIA, HQSAR and docking studies.
In silico pharmacology 20171023
To explore the relationship between the structures of substituted pyrrolidine derivatives and their inhibition of dipeptidyl peptidase IV inhibitors. The QSAR, including CoMFA, CoMSIA and HQSAR, were applied to identify the key structures impacting their inhibitory potencies. The CoMFA, CoMSIA and HQSAR with cross-validated correlation coefficient (q<sup>2</sup>) value of 0.727, 0.870 and 0.939 and r<sup>2</sup> value of 0.973, 0.981 and 0.949. Based on the structure-activity relationship reveal ...[more]
