COMPUTATIONAL METHOD FOR THE PREDICTION OF ENANTIOMERIC EXCESSES AND ABSOLUTE CONFIGURATIONS BY USING DFT-BASED 3D-DESCRIPTORS

摘要

A computer-based method for for predicting the chemical behaviour of a catalyst - substrate system in a chemical process, comprising: (a) Generating 3D quantum descriptors by using a Density Functional Theory based method; (b) Computing the electronic density and electrostatic potential; (c) Building a molecular isosurface; (d) Computing an steric descriptor at each isosurface 3D point; (e) Building predictive spaces by using structural aligning-free methods,- (f) Combining the predictive spaces for the catalyst and the substrate; (g) Building a mathematical equation which matches combined predictive space according and chemical behaviour by using regression methods and (h) Predicting the chemical behaviour of a catalyst - substrate system in a chemical process by using the mathematical equation built in stage g. Alternatively, a computer-based method for designing catalysts with a targeted chemical behaviour in a chemical process.