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Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise

We describe a general methodology for designing an empirical scoring function and provide smina, a version of AutoDock Vina specially optimized to support high-throughput scoring and user-specified custom scoring functions. Using our general method, the unique capabilities of smina, a set of default...

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Detalles Bibliográficos
Main Authors: Koes, David Ryan, Baumgartner, Matthew P., Camacho, Carlos J.
Formato: Artigo
Idioma:Inglês
Publicado: 2013
Assuntos:
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC3726561/
https://ncbi.nlm.nih.gov/pubmed/23379370
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci300604z
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