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• W4387002014 abstract "To allow DOCK 6 access to unprecedented chemical space for screening billions of small molecules, we have implemented features from DOCK 3.7 into DOCK 6, including a search routine that traverses precomputed ligand conformations stored in a hierarchical database. We tested them on the DUDE-Z and SB2012 test sets. The hierarchical database search routine is 16 times faster than anchor-and-grow. However, the ability of hierarchical database search to reproduce the experimental pose is 16% worse than that of anchor-and-grow. The enrichment performance is on average similar, but DOCK 3.7 has better enrichment than DOCK 6, and DOCK 6 is on average 1.7 times slower. However, with post-docking torsion minimization, DOCK 6 surpasses DOCK 3.7. A large-scale virtual screen is performed with DOCK 6 on 23 million fragment molecules. We use current features in DOCK 6 to complement hierarchical database calculations, including torsion minimization, which is not available in DOCK 3.7." @default.
• W4387002014 created "2023-09-26" @default.
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• W4387002014 date "2023-09-25" @default.
• W4387002014 modified "2023-10-01" @default.
• W4387002014 title "<scp>DOCK</scp> 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large‐scale docking" @default.
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• W4387002014 doi "https://doi.org/10.1002/jcc.27218" @default.
• W4387002014 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37743732" @default.
• W4387002014 hasPublicationYear "2023" @default.
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