Bioreason, Inc.

John D MacCuish

Christodoulos A Nicolaou

A system for helping a chemist to identify pharmacophoric mechanisms, based on a set of input data representing many chemical compounds. Given an input data set defining for each compound a feature characteristic and an activity characteristic, a computer agglomeratively clusters representations of the molecules based on their feature characteristics. The result of this process is a multi-domain pyramid structure, made up of a number of nodes each representing one or more molecules. For each node, the computer identifies a representative feature set (such as a largest substructure common among the molecules in the node) and a representative activity level (such as an average of the activity levels of the molecules in the node). The computer then provides as output to a chemist a description of all or part of the pyramid. This process thus converts a large set of raw data into an understandable and commercially useful form, which can assist the chemist in developing beneficial new pharmaceuticals.

Growing community of inventors

Santa Fe, NM, United States of America

John D MacCuish