AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-β-lactamases and indoleamine/tryptophan 2,3-dioxygenases

• Main Authors: Qingqing Dai (Author), Yuhang Yan (Author), Xiangli Ning (Author), Gen Li (Author), Junlin Yu (Author), Ji Deng (Author), Lingling Yang (Author), Guo-Bo Li (Author)
• Format: Bog
• Udgivet: Elsevier, 2021-07-01T00:00:00Z.
• Fag: article
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We herein describe AncPhore, a versatile tool for drug discovery, which is characterized by pharmacophore feature analysis and anchor pharmacophore (i.e., most important pharmacophore features) steered molecular fitting and virtual screening. Comparative analyses of numerous protein-ligand complexes...