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Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01145
Abstract: Molecular docking, a structure-based virtual screening method, is a reliable tool to enrich potential bioactive molecules from molecular databases. With the rapid expansion of compound library sizes, the speed of existing molecular docking programs becomes…
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Keywords:
virtual screening;
gpu accelerated;
dock;
accelerated docking ... See more keywords