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A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin
BACKGROUND: A high-throughput virtual screening pipeline has been extended from single energetically minimized structure Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) rescoring to ensemble-average MM/GBSA rescoring. The correlation coefficient (R2) of calculated and experimental bindin...
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| Published in: | Curr Top Med Chem |
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| Main Authors: | , , |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
Bentham Science Publishers
2017
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5403970/ https://ncbi.nlm.nih.gov/pubmed/27852201 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.2174/1568026616666161117112604 |
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