Literature DB >> 25618350

Small-molecule library screening by docking with PyRx.

Sargis Dallakyan1, Arthur J Olson.   

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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Year:  2015        PMID： 25618350     DOI： 10.1007/978-1-4939-2269-7_19

Source DB:  PubMed          Journal:  Methods Mol Biol        ISSN： 1064-3745


  399 in total

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