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ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance

Protein flexibility and solvation pose major challenges to docking algorithms and scoring functions. One established strategy for addressing these challenges is to use multiple protein conformations for docking (all‐against‐all ensemble docking). Recent studies have shown that the performance of ens...

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Detalhes bibliográficos
Publicado no:Mol Inform
Main Authors: Fan, Ningning, Bauer, Christoph A., Stork, Conrad, de Bruyn Kops, Christina, Kirchmair, Johannes
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7187304/
https://ncbi.nlm.nih.gov/pubmed/31663691
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/minf.201900103
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