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• W2003122257 startingPage "e1003741" @default.
• W2003122257 abstract "Advances reported over the last few years and the increasing availability of protein crystal structure data have greatly improved structure-based druggability approaches. However, in practice, nearly all druggability estimation methods are applied to protein crystal structures as rigid proteins, with protein flexibility often not directly addressed. The inclusion of protein flexibility is important in correctly identifying the druggability of pockets that would be missed by methods based solely on the rigid crystal structure. These include cryptic pockets and flexible pockets often found at protein-protein interaction interfaces. Here, we apply an approach that uses protein modeling in concert with druggability estimation to account for light protein backbone movement and protein side-chain flexibility in protein binding sites. We assess the advantages and limitations of this approach on widely-used protein druggability sets. Applying the approach to all mammalian protein crystal structures in the PDB results in identification of 69 proteins with potential druggable cryptic pockets." @default.
• W2003122257 created "2016-06-24" @default.
• W2003122257 creator A5035859876 @default.
• W2003122257 creator A5044588131 @default.
• W2003122257 creator A5083026456 @default.
• W2003122257 date "2014-07-31" @default.
• W2003122257 modified "2023-10-11" @default.
• W2003122257 title "Structure-Based Druggability Assessment of the Mammalian Structural Proteome with Inclusion of Light Protein Flexibility" @default.
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• W2003122257 doi "https://doi.org/10.1371/journal.pcbi.1003741" @default.
• W2003122257 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4117425" @default.
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