Speaker:
Prof. Dr. Alexandre Varnek (University of Strasbourg)

Bio:
PhD in physical chemistry in 1985 from the Russian Academy of Sciences, Moscow. Since 1995, professor in theoretical chemistry at the University of Strasbourg, France. (Co)author of 1 monograph, 5 textbooks and more than 200 research articles and book chapters. Research interests: new methodologies for 2D and 3D virtual screening, chemical data analysis and visualization.

Title:
“Chemical reactions mining : Big Data challenge”

Abstract:
This lecture concerns application of Condensed Graph of Reaction approach to reaction data curation, searching, visualization, analysis and structure-reactivity modeling. Particular attention is paid to models predicting kinetic and thermodynamic parameters as well as optimal experimental conditions (catalyst, solvent, additives, etc) of reactions.