Patent ID: 9218460
Filing Date: 2015-12-22
Classification: G06F,G16B,G16C

Abstract:
1. A computer-implemented method for generating a database of pharmacophores for use in classifying one or more query molecules for drug discovery and repurposing, comprising the steps of: (a) defining, in one or more computers, a joint pharmacophore space comprising a plurality of pharmacophores, each of the plurality of pharmacophores comprising a geometric arrangement of at least three pharmacophoric features, and the defining step comprising the steps of: (b) converting, in one or more computers, molecules into feature vectors by identifying subspaces within the joint pharmacophore space, each subspace having an associated subset of the pharmacophores with similar geometric arrangements, and the identifying step comprising the steps of: (c) assigning, in one or more computers, a biological activity property and a representative geometric arrangement for each subspace identified to correlate with a targeted biological activity; and (d) storing, in one or more computers, the joint pharmacophore space, subspaces, biological activity properties, and representative geometric arrangements in the database of pharmacophores.