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Ranking Reversible Covalent Drugs: From Free Energy Perturbation to Fragment Docking
Reversible covalent inhibitors have drawn increasing attention in drug design, as they are likely more potent than noncovalent inhibitors and less toxic than covalent inhibitors. Despite those advantages, the computational prediction of reversible covalent binding presents a formidable challenge bec...
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| Publié dans: | J Chem Inf Model |
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| Auteurs principaux: | , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2019
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6610880/ https://ncbi.nlm.nih.gov/pubmed/30763080 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00959 |
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