METHOD FOR EVOLVING MOLECULES AND COMPUTER PROGRAM FOR IMPLEMENTING THE SAME

摘要

A computer-based method and system of evolving a virtual molecule with a set of desired properties is described that begins with extracting fragments from existing molecules and labelling those fragments. Connectivity rules existing between the fragments in the existing molecules are determined followed by combining these fragments according to the connectivity rules. The molecules generated by the combination are evaluated and some are selected for modification. The evaluation and modification steps are repeated for the selected molecules until either 1 ) a target evaluation value is achieved or 2) the evaluation step has been performed a predefined number of times.