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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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Bibliografische gegevens
Hoofdauteurs: Liu, Shuai, Wu, Yujie, Lin, Teng, Abel, Robert, Redmann, Jonathan P., Summa, Christopher M., Jaber, Vivian R., Lim, Nathan M., Mobley, David L.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2013
Onderwerpen:
Online toegang: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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