Curpocket
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Curpocket
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Webj0 = curPocket_[i];}}} endRcd_ = j0; pDest_[endRcd_] = -1; UBXSortC++ code to sort one character position § The C code to sort one character of the key field § This is the step that takes most of the time. The for loop cycles through all of … 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
http://vbcity.com/forums/t/46858.aspx WebCB-Dock: a web server for cavity detection-guided proteinligand blind docking. As the number of elucidated protein structures is rapidly increasing the growing data call for methods to efficiently exploit the structural information for biological and pharmaceutical purposes. Given the three-dimensional (3D) structure of a protein and a ligand ...
WebCB-dock uses curvature based cavity detection (curpocket) to predict the binding sites of target proteins. Then, the binding posture of the query ligand can be predicted using AutoDock Vina, which provides a guarantee for the accuracy of molecular docking. The more negative the docking score, the more complex is the interaction between the ... http://www.kdsglobal.com/datas/files/doc/fpga.pdf
WebJul 1, 2024 · We compared our method (called CurPocket) with state-of-the-art protein–ligand binding site prediction methods using the benchmark set of COACH , which is one of the best prediction methods.
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