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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...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
American Chemical
Society
2012
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| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3640415/ https://ncbi.nlm.nih.gov/pubmed/23046104 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jm301210j |
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