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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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Bibliografiske detaljer
Udgivet i:ACS Med Chem Lett
Main Authors: Bodnarchuk, Michael S., Packer, Martin J., Haywood, Alexe
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2019
Online adgang: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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