LightGBM: An Effective and Scalable Algorithm for Prediction of Chemical Toxicity–Application to the Tox21 and Mutagenicity Data Sets - Zhang, Jin; Mucs, Daniel; Norinder, Ulf; Svensson, Fredrik (JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019)
Keywords: Algorithms; Artificial neural networks; Chemical industry; Computational efficiency; Computing time; Datasets; Datasets as Topic; Drug Development - methods; Drug-Related Side Effects and Adverse Reactions; Machine Learning; Molecular Structure; Mutagenicity; Mutagens; Optimization; Organic chemistry; Performance prediction; Pharmaceuticals; Reproducibility of Results; Retraining; Software; Support vector machines; Toxicity