Patent ID: 8175860
Filing Date: 2012-05-08
Classification: A61K,G16B,G16C

Abstract:
1. A method of identifying a drug candidate to a target protein for inhibiting shikimate pathway, comprising (a) performing a molecular docking program, GEMDOCK, for computing a molecule conformation and orientation relative to an active site of the target protein and selecting top-rank molecules by docked energy of docked poses generated by the program, (b) generating protein-molecule interacting profiles, which comprises three interaction types (x), hydrogen-bonding interactions (H), electrostatic interactions (E) and VDW interactions (V), of the molecules selected from step (a) and identifying conserved interactions and pharmacophore spots, (c) developing homologous pharmacophore models from the interacting profiles of step (b) for identifying pharmacophore hot spots by superimposing multiple pharmacophore spots of homologues of the target proteins, (d) rescoring molecules selected from step (a) by their homologous pharmacophore scores, (e) selecting potential molecules which have the highest homologous pharmacophore scores based on the apo-form and closed homologous pharmacophore models, and (f) acquiring corresponding real compounds of the potential molecules selected from step (e) and identifying their inhibitory activity on the target protein by bioassay.