Patent ID: 6727100
Filing Date: 2004-04-27
Classification: G16B,G16C

Abstract:
A computer-implemented method of identifying candidate molecules expected to be biologically active, said method comprising the following steps:a) creating a set consisting of different molecules; b) to each of said molecules of said set, assigning a descriptor representing a predetermined number of molecular properties; c) 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; d) 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; e) selecting from said three-dimensional surface candidate molecules satisfying a predetermined criterion with respect to their biological activity.