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

TY - JOUR

T1 - FABP4 inhibitors 3D-QSAR model and isosteric replacement of BMS309403 datasets

AU - Floresta, Giuseppe

AU - Cilibrizzi, Agostino

AU - Abbate, Vincenzo

AU - Spampinato, Ambra

AU - Zagni, Chiara

AU - Rescifina, Antonio

PY - 2018/12/19

Y1 - 2018/12/19

N2 - 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].

AB - 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].

U2 - 10.1016/j.dib.2018.12.047

DO - 10.1016/j.dib.2018.12.047

M3 - Article

SN - 2352-3409

JO - Data in Brief

JF - Data in Brief

ER -