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Efficient conformational sampling and weak scoring in docking programs? Strategy of the wisdom of crowds
BACKGROUND: In drug design, an efficient structure-based optimization of a ligand needs the precise knowledge of the protein–ligand interactions. In the absence of experimental information, docking programs are necessary for ligand positioning, and the choice of a reliable program is essential for t...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5468358/ https://www.ncbi.nlm.nih.gov/pubmed/29086077 http://dx.doi.org/10.1186/s13321-017-0227-x |