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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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| Vydáno v: | J Chem Inf Model |
|---|---|
| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2019
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| Témata: | |
| On-line přístup: | 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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