Modern Trends in Chemical Reactions Modeling

Rapid development of robotic platforms in drugs and materials design stimulates development of efficient chemoinformatics tools for chemical reactions mining. This article surveys main aspects and recent advances in this field. The following topics are discussed: reaction data availability, visualization and analysis of chemical reaction space, retrosynthetic analysis, prediction of reaction outcomes, forward synthesis planning, assessment of synthetic accessibility, prediction of kinetic and thermodynamic characteristics, stereoselectivity assessment in homogeneous catalysis, prediction of optimal reaction conditions. The paper reviews both latest artificial intelligence applications involving deep-learning techniques and “classical” Quantitative Structure-Reactivity Relationships (QSRR) based on popular machine-learning methods.