Abstract: A computer-based method for identifying at least one pair of similar chemical reactions between a plurality of reactions each related to preparation of at least one product from at least one reagent may include generating for each reaction a structural representation involving dynamic and conventional bonds and, based on the this structural representation, generating for each reaction a set of fragment descriptors of a predetermined length comprising the dynamical bonds and a corresponding descriptor vector. The method may further include calculating similarity indices between descriptor vectors of the plurality of reactions and comparing the similarity indices to identify at least one pair of similar reactions.

Abstract: A method for selecting at least one catalyst from a catalyst library on the basis of the reactivity thereof in a chemical conversion process includes: (a) testing the catalytic activity of a first catalyst from said catalyst library with respect to a reaction medium containing, as the compounds to be converted, at least one reactivity probe having a labeling system and including at least one reaction unit capable of reacting in said chemical conversion; (b) analyzing the reaction medium after said catalytic test for the purpose of qualitatively and/or qualitatively characterizing the resulting compounds; (c) repeating steps (a) and (b) for at least one other catalyst in said library; and (d) comparing the analysis results for each catalyst in order to characterize at least one catalyst having the required reactivity in said chemical conversion.

Abstract: The invention relates to a method for creating a database enabling, in particular, the selection of at least one reaction-capable catalyst, comprising the following steps: a) preparing a number of different reaction media containing the same reactivity probe and each having at least one catalyst; b) analyzing, by means of an analytic method, each reaction medium after reaction, and; c) assigning, in the database, an analysis result according to step b) to the reactivity probe, this result characterizing different reaction products obtained from said reactivity probe.

Abstract: A method for selecting at least one catalyst from a catalyst library on the basis of the reactivity thereof in a chemical conversion process includes: (a) testing the catalytic activity of a first catalyst from said catalyst library with respect to a reaction medium containing, as the compounds to be converted, at least one reactivity probe having a labeling system and including at least one reaction unit capable of reacting in said chemical conversion; (b) analyzing the reaction medium after said catalytic test for the purpose of qualitatively and/or qualitatively characterizing the resulting compounds; (c) repeating steps (a) and (b) for at least one other catalyst in said library; and (d) comparing the analysis results for each catalyst in order to characterize at least one catalyst having the required reactivity in said chemical conversion.