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Scoring Ensembles of Docked Protein:Ligand Interactions for Virtual Lead Optimization

Ensembles of protein structures to simulate protein flexibility are widely used throughout several applications including virtual lead optimization where they have been shown to improve ligand ranking. Yet, there is no established convention for weighting individual scores generated from ensemble me...

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Bibliografske podrobnosti
Main Authors: Paulsen, Janet L., Anderson, Amy C.
Format: Artigo
Jezik:Inglês
Izdano: 2009
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC2819002/
https://ncbi.nlm.nih.gov/pubmed/19950979
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci9003078
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