Generation of Selective TACE Inhibitors: Ligand and Structure Based Molecular Modeling, Virtual Screening, Counter Pharmacophore Screening to Get Selective Molecules

Abstract This study describes the ligand based as well as structure based molecular modeling and virtual screening of selective tumor necrosis factor‐α converting enzyme (TACE) inhibitors. In ligand based molecular modeling, two statistically reliable pharmacophore models HypoA1 and HypoB1 were generated using a same training set of 22 molecules. HypoA1 consists of two hydrogen bond acceptor and t…