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A machine learning based method to improve docking scoring functions and its application to drug repurposing

Docking scoring functions are notoriously weak predictors of binding affinity. They typically assign a common set of weights to the individual energy terms that contribute to the overall energy score, however, these weights should be gene family-dependent. In addition, they incorrectly assume that i...

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Autori principali: Kinnings, Sarah L., Liu, Nina, Tonge, Peter J., Jackson, Richard M., Xie, Lei, Bourne, Philip E.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2011
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3076728/
https://ncbi.nlm.nih.gov/pubmed/21291174
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci100369f
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