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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Detalles Bibliográficos
Autores principales: Varela, Rocco, Walters, W. Patrick, Goldman, Brian B., Jain, Ajay N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2012
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3640415/
https://www.ncbi.nlm.nih.gov/pubmed/23046104
http://dx.doi.org/10.1021/jm301210j

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