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A selective method for optimizing ensemble docking-based experiments on an InhA Fully-Flexible receptor model
BACKGROUND: In the rational drug design process, an ensemble of conformations obtained from a molecular dynamics simulation plays a crucial role in docking experiments. Some studies have found that Fully-Flexible Receptor (FFR) models predict realistic binding energy accurately and improve scoring t...
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| Izdano u: | BMC Bioinformatics |
|---|---|
| Glavni autori: | , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
BioMed Central
2018
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6013854/ https://ncbi.nlm.nih.gov/pubmed/29929475 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s12859-018-2222-2 |
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