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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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| Publicado en: | Chem Sci |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
The Royal Society of Chemistry
2021
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| Assuntos: | |
| Acceso en liña: | 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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