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Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease
[Image: see text] Molecular docking is a powerful tool used in drug discovery and structural biology for predicting the structures of ligand–receptor complexes. However, the accuracy of docking calculations can be limited by factors such as the neglect of protein reorganization in the scoring functi...
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| Pubblicato in: | J Phys Chem B |
|---|---|
| Autori principali: | , , , , , , , , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American Chemical
Society
2014
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| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4306491/ https://ncbi.nlm.nih.gov/pubmed/25189630 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp506376z |
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