Method of identifying candidate molecules

US6727100B1 · kind B1 · utility

Assignee

• 4SC AG · DE

Inventors

• Daniel VITT · Germering, DE
• Stefan Busemann · Munich, DE
• Ulrich Dauer · Isen, DE

Key dates

• Filing date: Oct 20, 2000
• Grant date: Apr 27, 2004
• Expiry date: Nov 18, 2020

Classification

• Technology area (CPC G): Physics
• CPC primary: G16C20/70
• WIPO field: Computer technology
• WIPO sector: Electrical engineering

Abstract

A method of identifying candidate molecules expected to be biologically active comprises the following steps: Creating a set consisting of different molecules; to each of said molecules of said set, assigning a descriptor representing a predetermined number of molecular properties; mapping said set of molecules onto points of a two-dimensional grid with regard to a predetermined similarity relation of the respective assigned descriptors such that the grid distance between grid points of two molecules is a measure for the similarity of said two molecule descriptors; forming a three-dimensional surface over said grid of molecules, said surface representing the distribution of biological activity of the molecules on the grid approximatively according to a predetermined quality criterion; selecting from said three-dimensional surface candidate molecules satisfying a predetermined criterion with respect to their biological activity.