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Getting Docking into Shape Using Negative Image-Based Rescoring

[Image: see text] The failure of default scoring functions to ensure virtual screening enrichment is a persistent problem for the molecular docking algorithms used in structure-based drug discovery. To remedy this problem, elaborate rescoring and postprocessing schemes have been developed with a var...

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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: Kurkinen, Sami T., Lätti, Sakari, Pentikäinen, Olli T., Postila, Pekka A.
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2019
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6750746/
https://ncbi.nlm.nih.gov/pubmed/31290660
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b00383
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