XGraphBoost: Extracting Graph Neural Network-Based Features for a Better Prediction of Molecular Properties
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DOI: 10.1021/acs.jcim.0c01489
Abstract: Determining the properties of chemical molecules is essential for screening candidates similar to a specific drug. These candidate molecules are further evaluated for their target binding affinities, side effects, target missing probabilities, etc. Conventional machine… read more here.
Keywords: molecular properties; xgraphboost; graph neural; neural network ... See more keywords