Pharmacophore Modeling,Docking,and Principal Component Analysis Based Clustering: Combined Computer-Assisted Approaches To Identify New Inhibitors of the Human Rhinovirus Coat Protein

摘要

The development and application of a sophisticated virtual screening and selection protocol to identify potential,novel inhibitors of the human rhinovirus coat protein employing various computer-assisted strategies are described.A large commercially available database of compounds was screened using a highly selective,structure-based pharmacophore model generated with the program Catalyst.A docking study and a principal component analysis were carried out within the software package Cerius~2 and served to validate and further refine the obtained results.These combined efforts led to the selection of six candidate structures,for which in vitro antirhinoviral activity could be shown in a biological assay.