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...

Fuld beskrivelse

Na minha lista:
Bibliografiske detaljer
Udgivet i:Front Pharmacol
Main Authors: Kurkinen, Sami T., Niinivehmas, Sanna, Ahinko, Mira, Lätti, Sakari, Pentikäinen, Olli T., Postila, Pekka A.
Format: Artigo
Sprog:Inglês
Udgivet: Frontiers Media S.A. 2018
Fag:
Pharmacology
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5879118/
https://ncbi.nlm.nih.gov/pubmed/29632488
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fphar.2018.00260
Tags: Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!

Lignende værker