ELUCIDATING LIGAND-BINDING INFORMATION BASED ON PROTEIN TEMPLATES

摘要

A method, computer-readable medium, and system for identifying compounds from chemical libraries that can be used for the therapeutic treatment of a disease or used as lead compounds in a drug development program. In particular, information from homologous proteins is used to predict, for a target protein, molecular functions that can be used to screen libraries of compounds for individual compounds that are predicted to have high binding affinities for the target protein.