title: Small-molecule library screening by docking with PyRx.
abstract: Virtual molecular screening is used to dock small-molecule libraries to a macromolecule in order to find lead compounds with desired biological function. This in silico method is well known for its application in computer-aided drug design. This chapter describes how to perform small-molecule virtual screening by docking with PyRx, which is open-source software with an intuitive user interface that runs on all major operating systems (Linux, Windows, and Mac OS). Specific steps for using PyRx, as well as considerations for data preparation, docking, and data analysis, are also described.
authors.affiliation: Department of Integrative Structural and Computational Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA, 92037-1000, USA, dallakyans@gmail.com.
authors.forename: Sargis
authors.initials: S
authors.lastname: Dallakyan
authors.forename: Arthur J
authors.initials: AJ
authors.lastname: Olson
mesh_terms: D003198:Computer Simulation; D017076:Computer-Aided Design; D015195:Drug Design; D062105:Molecular Docking Simulation / Q000379:methods; D054852:Small Molecule Libraries
chemical_list: D054852:Small Molecule Libraries