Small-molecule Library Screening by Docking with PyRx

Overview

Journal Methods Mol Biol

Specialty Molecular Biology

Date 2015 Jan 26

PMID 25618350

Citations 951

Authors

Sargis Dallakyan

Arthur J Olson

Affiliations

Soon will be listed here.

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.

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