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Utilizing Grand Canonical Monte Carlo Methods in Drug Discovery

[Image: see text] The concepts behind targeting waters for potency and selectivity gains have been well documented and explored, although maximizing such potential gains can prove to be challenging. This problem is exacerbated in cases where there are multiple interacting waters, wherein perturbatio...

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Опубликовано в: :ACS Med Chem Lett
Главные авторы: Bodnarchuk, Michael S., Packer, Martin J., Haywood, Alexe
Формат: Artigo
Язык:Inglês
Опубликовано: American Chemical Society 2019
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC6956344/
https://ncbi.nlm.nih.gov/pubmed/31938467
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsmedchemlett.9b00499
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