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DrugRep: An Automated and Parameter-Free Virtual Screening …

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Frontiers Curcumin Inhibits Membrane-Damaging Pore-Forming …

WebFeb 17, 2024 · CurPocket : Spatial Geometry Measurement: Compute the curvature distribution of protein surface and identify the clusters of concave regions: 2024 WebNational Center for Biotechnology Information To facilitate the use of CB-Dock, we constructed a web server at http://cao.labshare.cn/cb-dock/, which only requires the input of a protein file to be in the PDB format and a ligand file in the MOL2, MOL, or SDF. After submission, CB-Dock checks the input files and converts them to pdbqt formatted … See more Most small-molecule binding occurs in protein pockets or cavities because high affinity can only be gained by sufficiently large interaction interfaces [40]. CB-Dock searches for concave surfaces to detect cavities. Briefly, CB … See more For a putative cavity, CB-Dock needs to customize a docking box for the following computation. A good docking box should enclose the native … See more To gain an overall performance of CB-Dock, we further compared it with four state-of-the-art docking tools, including DockingApp [38], … See more To assess the performance of CB-Dock, we compared it with traditional blind docking using a protein–ligand complex from Astex Diverse Set [35]. The docking parameters of traditional blind docking are described in section … See more darvish dodgers shirt