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Using Free Energy of Binding Calculations to Improve the Accuracy of Virtual Screening Predictions
Virtual screening of small molecule databases against macromolecular targets was used to identify binding ligands and predict their lowest energy bound conformation (i.e., pose). AutoDock4- generated poses were rescored using mean-field pathway decoupling free energy of binding calculations and eval...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3145410/ https://ncbi.nlm.nih.gov/pubmed/21696204 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci200126v |
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