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In silico optimization of a fragment-based hit yields biologically active, high efficiency inhibitors for glutamate racemase

A novel lead compound for inhibition of the antibacterial drug target, glutamate racemase, is optimized for both ligand efficiency and lipophilic efficiency. A previously developed hybrid MD-docking and scoring scheme, FERM-SMD, is utilized to predict relative potencies of potential derivatives prio...

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Autori principali: Whalen, Katie L., Chau, Anthony C., Spies, M. Ashley
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2013
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC4040332/
https://ncbi.nlm.nih.gov/pubmed/23929705
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cmdc.201300271
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