TocoDecoy: A New Approach to Design Unbiased Datasets for Training and Benchmarking Machine-Learning Scoring Functions.
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DOI: 10.1021/acs.jmedchem.2c00460
Abstract: Development of accurate machine-learning-based scoring functions (MLSFs) for structure-based virtual screening against a given target requires a large unbiased dataset with structurally diverse actives and decoys. However, most datasets for the development of MLSFs were… read more here.
Keywords: new approach; scoring functions; training benchmarking; machine learning ... See more keywords