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Ensemble-based docking: From hit discovery to metabolism and toxicity predictions
This paper describes and illustrates the use of ensemble-based docking, i.e., using a collection of protein structures in docking calculations for hit discovery, the exploration of biochemical pathways and toxicity prediction of drug candidates. We describe the computational engineering work necessa...
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| Publicado no: | Bioorg Med Chem |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5073379/ https://ncbi.nlm.nih.gov/pubmed/27543390 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bmc.2016.07.064 |
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