Optimal selection of learning data for highly accurate QSAR prediction of chemical biodegradability: a machine learning-based approach

Classification and Regression Machine Learning Models for Predicting Aerobic Ready and Inherent Biodegradation of Organic Chemicals in Water

(2022) Kuan Huang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

(2019) Pravin Ambure et al.   Journal of Chemical Information and Modeling

Mordred: a molecular descriptor calculator

(2018) Hirotomo Moriwaki et al.   Journal of Cheminformatics

CATALOGIC 301C model – validation and improvement

(2017) N. H. Dimitrova et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Choosing Feature Selection and Learning Algorithms in QSAR

(2014) Martin Eklund et al.   Journal of Chemical Information and Modeling

Simulation of chemical metabolism for fate and hazard assessment. II CATALOGIC simulation of abiotic and microbial degradation

(2011) S. Dimitrov et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH