In silico profiling of bisphenol compounds for estrogenic effects via pharmacophore modeling, molecular docking, and dynamics simulations
Lifeng Wang, Ning Li, Linlin Wang, Zekun Li, Qiang Li, Jiaqi Tian, Lin Zhang
Topics & Concepts
PharmacophoreBisphenol AIn silicoVirtual screeningChemistryMolecular dynamicsBisphenolDocking (animal)Computational biologyMolecular modelBisphenol SComputational chemistryEstrogen receptorCombinatorial chemistryBinding siteQuantitative structure–activity relationshipOestrogen receptorLigand (biochemistry)Computational Drug Discovery Methods