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Article

A systematic pipeline of protein structure selection for computer-aided drug discovery: A case study on T790M/L858R mutant EGFR structures.

Protein science : a publication of the Protein Society - 1 Sept 2023

Das Agneesh Pratim, Nandekar Prajwal, Mathur Puniti, Agarwal Subhash M

Abstract excerpt

Virtual screening (VS) is a routine method to evaluate chemical libraries for lead identification. Therefore, the selection of appropriate protein structures for VS is an essential prerequisite to identify true actives during docking. But the presence of several crystal structures of the same protein makes it difficult to select one or few structures rationally for screening. Therefore, a computational...

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PMID: 37515373
DOI: 10.1002/pro.4740
PMCID: PMC10443354

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