Prediction of new Hsp90 inhibitors based on 3,4-isoxazolediamide scaffold using QSAR study, molecular docking and molecular dynamic simulation
نویسندگان
چکیده
منابع مشابه
3D QSAR pharmacophore based virtual screening and molecular docking for identification of potential HSP90 inhibitors.
Chemical features based 3D pharmacophore models were developed for HSP90 based on the known inhibitors using Discovery Studio V2.1. An optimal pharmacophore model was brought forth and validated using a decoy set, external test set and Fischer's randomization method. The best five features pharmacophore model, Hypo1, includes two hydrogen bond acceptors, three hydrophobic features, which has th...
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ژورنال
عنوان ژورنال: DARU Journal of Pharmaceutical Sciences
سال: 2017
ISSN: 2008-2231
DOI: 10.1186/s40199-017-0182-0