METHODS FOR SIMILARITY SEARCHING OF CHEMICAL REACTIONS

摘要

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.