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Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?
Drug-like ligands obtained from protein–ligand complexes deposited in the Protein Databank were subjected to conformational searching using various force fields and solvation settings. For each ligand, the resulting conformer pool was examined for the presence of the bioactive (crystal pose-like) co...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5432473/ https://www.ncbi.nlm.nih.gov/pubmed/29086109 http://dx.doi.org/10.1186/s13321-017-0216-0 |