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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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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2020
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| Assuntos: | |
| Acesso em linha: | 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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