CavityPlus 2022 Update: An Integrated Platform for Comprehensive Protein Cavity Detection and Property Analyses with User-friendly Tools and Cavity Databases.

Ligand binding sites provide essential information for uncovering protein functions and structure-based drug discovery. To facilitate cavity detection and property analysis process, we developed a comprehensive web server, CavityPlus in 2018. CavityPlus applies the CAVITY program to detect potential binding sites in a given protein structure. The CavPharmer, CorrSite, and CovCys tools can then be applied to generate receptor-based pharmacophore models, identify potential allosteric sites, or detect druggable cysteine residues for covalent drug design. While CavityPlus has been widely used, the constantly evolving knowledge and methods make it necessary to improve and extend its functions. This study presents a new version of CavityPlus, CavityPlus 2022 through a series of upgrades. We upgraded the CAVITY tool to greatly speed up cavity detection calculation. We optimized the CavPharmer tool for fast speed and more accurate results. We integrated the newly developed CorrSite2.0 into the CavityPlus 2022 web server for its improved performance of allosteric site prediction. We also added a new CavityMatch module for drug repurposing and protein function studies by searching similar cavities to a given cavity from pre-constructed cavity databases. The new version of CavityPlus is freely available at http://pkumdl.cn:8000/cavityplus/.

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Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.