Curpocket
WebIn-silico drug design news Creating Drugs 💊 on Computer 💻. Marina T Alamanou. 3 hr ago WebJan 24, 2024 · Curcumin has been shown to possess a wide range of biological and pharmacological properties that include anti-bacterial, anti-inflammatory, and anti-oxidant activities ( Schraufstatter and Bernt, 1949; Amalraj et al., 2024; Sharifi-Rad et al., 2024 ).
Curpocket
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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 WebContribute to chikavelvet/3DPool development by creating an account on GitHub.
WebMay 24, 2024 · A drawback in CB-Dock is that the cavity detection approach (CurPocket) is extremely time consuming when the number of residues in the query protein is >2000. …
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