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Importance of Ligand Reorganization Free Energy in Protein-Ligand Binding-Affinity Prediction

Accurate prediction of the binding affinities of small-molecule ligands to their biological targets is fundamental for structure-based drug design but remains a very challenging task. In this paper, we have performed computational studies to predict the binding models of 31 small-molecule Smac (the...

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Autori principali: Yang, Chao-Yie, Sun, Haiying, Chen, Jianyong, Nikolovska-Coleska, Zaneta, Wang, Shaomeng
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2009
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC2773700/
https://ncbi.nlm.nih.gov/pubmed/19736924
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja9039373
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