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Performance of machine-learning scoring functions in structure-based virtual screening

Classical scoring functions have reached a plateau in their performance in virtual screening and binding affinity prediction. Recently, machine-learning scoring functions trained on protein-ligand complexes have shown great promise in small tailored studies. They have also raised controversy, specif...

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Dettagli Bibliografici
Pubblicato in:Sci Rep
Autori principali: Wójcikowski, Maciej, Ballester, Pedro J., Siedlecki, Pawel
Natura: Artigo
Lingua:Inglês
Pubblicazione: Nature Publishing Group 2017
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5404222/
https://ncbi.nlm.nih.gov/pubmed/28440302
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep46710
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