Improving Docking Performance Using Negative Image-Based Rescoring

Despite the large computational costs of molecular docking, the default scoring functions are often unable to recognize the active hits from the inactive molecules in large-scale virtual screening experiments. Thus, even though a correct binding pose might be sampled during the docking, the active c...

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Detalles Bibliográficos
Autores principales: Kurkinen, Sami T., Niinivehmas, Sanna, Ahinko, Mira, Lätti, Sakari, Pentikäinen, Olli T., Postila, Pekka A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2018
Materias:
Pharmacology
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5879118/
https://www.ncbi.nlm.nih.gov/pubmed/29632488
http://dx.doi.org/10.3389/fphar.2018.00260

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5879118/
https://www.ncbi.nlm.nih.gov/pubmed/29632488
http://dx.doi.org/10.3389/fphar.2018.00260

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