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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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Podrobná bibliografie
Vydáno v:J Chem Inf Model
Hlavní autoři: Zhang, Han, Jiang, Wenjuan, Chatterjee, Payal, Luo, Yun
Médium: Artigo
Jazyk:Inglês
Vydáno: 2019
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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