FABP4 inhibitors 3D-QSAR model and isosteric replacement of BMS309403 datasets.
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ABSTRACT:
SUBMITTER: Floresta G
PROVIDER: S-EPMC6312796 | biostudies-literature | 2019 Feb
REPOSITORIES: biostudies-literature
Publications
FABP4 inhibitors 3D-QSAR model and isosteric replacement of BMS309403 datasets.
Floresta Giuseppe G Cilibrizzi Agostino A Abbate Vincenzo V Spampinato Ambra A Zagni Chiara C Rescifina Antonio A
Data in brief 20181219
The data have been obtained from FABP4 inhibitor molecules previously published. The 120 compounds were used to build a 3D-QSAR model. The development of the QSAR model has been undertaken with the use of Forge software using the PM3 optimized structure and the experimental IC<sub>50</sub> of each compound. The QSAR model was also employed to predict the activity of 3000 new isosteric derivatives of BMS309403. The isosteric replacement was also validated by the synthesis and the biological scree ...[more]
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