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FABP4 inhibitors 3D-QSAR model and isosteric replacement of BMS309403 datasets

Research output: Contribution to journalArticlepeer-review

Giuseppe Floresta, Agostino Cilibrizzi, Vincenzo Abbate, Ambra Spampinato, Chiara Zagni, Antonio Rescifina

Original languageEnglish
JournalData in Brief
Early online date19 Dec 2018
DOIs
Accepted/In press13 Dec 2018
E-pub ahead of print19 Dec 2018

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Abstract

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 IC50 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 screening of three new compounds reported in the related research article “3D-QSAR assisted identification of FABP4 inhibitors: An effective scaffold hopping analysis/QSAR evaluation”[1].

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