Conserved Water Networks Identification for Drug Design Using Density Clustering Approaches on Positional and Orientational Data
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c00801
Abstract: This work describes the development and testing of a method for the identification and classification of conserved water molecules and their networks from molecular dynamics (MD) simulations. The conserved waters in the active sites of… read more here.
Keywords: methodology; water; clustering approaches; water molecules ... See more keywords
In Silico Evaluation of the Thr58-Associated Conserved Water with KRAS Switch-II Pocket Binders
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c01479
Abstract: The KRAS switch-II pocket (SII-P) has proven to be one of the most successful tools for targeting KRAS with small molecules to date. This has been demonstrated with several KRAS(G12C)-targeting covalent inhibitors, already resulting in… read more here.
Keywords: switch pocket; water; conserved water; thr58 ... See more keywords