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Lead Optimization Mapper: Automating free energy calculations for lead optimization
Alchemical free energy calculations hold increasing promise as an aid to drug discovery efforts. However, applications of these techniques in discovery projects have been relatively few, partly because of the difficulty of planning and setting up calculations. Here, we introduce Lead Optimization Ma...
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| Huvudupphovsmän: | , , , , , , , , |
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| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
2013
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| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3837551/ https://ncbi.nlm.nih.gov/pubmed/24072356 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-013-9678-y |
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