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Accelerating AutoDock4 with GPUs and Gradient-Based Local Search

AutoDock4 is a widely used program for docking small molecules to macromolecular targets. It describes ligand-receptor interactions using a physics-inspired scoring function that has been proven useful in a variety of drug discovery projects. However, compared to more modern and recent software, Aut...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Santos-Martins, Diogo, Solis-Vasquez, Leonardo, Tillack, Andreas F, Sanner, Michel F, Koch, Andreas, Forli, Stefano
Formato: Artigo
Idioma:Inglês
Publicado em: 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8063785/
https://ncbi.nlm.nih.gov/pubmed/33403848
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01006
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