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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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Bibliografische gegevens
Gepubliceerd in:J Chem Inf Model
Hoofdauteurs: Zhang, Han, Jiang, Wenjuan, Chatterjee, Payal, Luo, Yun
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2019
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Online toegang: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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