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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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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | 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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