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Accelerating high-throughput virtual screening through molecular pool-based active learning

Structure-based virtual screening is an important tool in early stage drug discovery that scores the interactions between a target protein and candidate ligands. As virtual libraries continue to grow (in excess of 10(8) molecules), so too do the resources necessary to conduct exhaustive virtual scre...

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Bibliografiske detaljer
Udgivet i:Chem Sci
Main Authors: Graff, David E., Shakhnovich, Eugene I., Coley, Connor W.
Format: Artigo
Sprog:Inglês
Udgivet: The Royal Society of Chemistry 2021
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8188596/
https://ncbi.nlm.nih.gov/pubmed/34168840
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc06805e
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