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Implementation and Evaluation of a Docking-Rescoring Method using Molecular Footprint Comparisons
A docking-rescoring method, based on per-residue van der Waals (VDW), electrostatic (ES), or hydrogen bond (HB) energies has been developed to aid discovery of ligands that have interaction signatures with a target (footprints) similar to that of a reference. Biologically useful references could inc...
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| Auteurs principaux: | , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2011
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3181325/ https://ncbi.nlm.nih.gov/pubmed/21541962 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21814 |
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