Overproduce and select, or Determine Optimal Molecular Descriptor Subset via Configuration Space Optimization? Application to the Prediction of Ecotoxicological Endpoints.
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DOI: 10.1002/minf.202200227
Abstract: Predicting the likely biological activity (or property) of compounds is a fundamental and challenging task in the drug discovery process. Current computational methodologies aim to improve their predictive accuracies by using deep learning (DL) approaches.… read more here.
Keywords: overproduce select; optimization; descriptor; configuration space ... See more keywords