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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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| Auteurs principaux: | , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2013
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| Sujets: | |
| Accès en ligne: | 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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