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Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction

Machine learning methods may have the potential to significantly accelerate drug discovery. However, the increasing rate of new methodological approaches being published in the literature raises the fundamental question of how models should be benchmarked and validated. We reanalyze the data generat...

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Vydáno v:J Comput Aided Mol Des
Hlavní autoři: Robinson, Matthew C., Glen, Robert C., Lee, Alpha A.
Médium: Artigo
Jazyk:Inglês
Vydáno: Springer International Publishing 2020
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7292817/
https://ncbi.nlm.nih.gov/pubmed/31960253
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-019-00274-0
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