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Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations

The in-silico Site Identification by Ligand Competitive Saturation (SILCS) approach identifies the binding sites of representative chemical entities on the entire protein surface, information that can be applied for computational fragment-based drug design. In this study, we report an efficient comp...

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Hlavní autoři: Raman, E. Prabhu, Vanommeslaeghe, Kenno, MacKerell, Alexander D.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2012
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3490637/
https://ncbi.nlm.nih.gov/pubmed/23144598
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300088r
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