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Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions
Recently an iterative method was proposed to enhance the accuracy and efficiency of ligand-protein binding affinity prediction through linear interaction energy (LIE) theory. For ligand binding to flexible Cytochrome P450s (CYPs), this method was shown to decrease the root-mean-square error and stan...
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| Publicado no: | J Mol Model |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer Berlin Heidelberg
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4710667/ https://ncbi.nlm.nih.gov/pubmed/26757914 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-015-2883-y |
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