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Iterative Refinement of a Binding Pocket Model: Active Computational Steering of Lead Optimization
[Image: see text] Computational approaches for binding affinity prediction are most frequently demonstrated through cross-validation within a series of molecules or through performance shown on a blinded test set. Here, we show how such a system performs in an iterative, temporal lead optimization e...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2012
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3640415/ https://www.ncbi.nlm.nih.gov/pubmed/23046104 http://dx.doi.org/10.1021/jm301210j |