Patent ID: 6675103
Filing Date: 2004-01-06
Classification: G06K,G09B,G16C

Abstract:
A method of visualizing in two dimensions the distance relationships in high-dimensional diversity space of compounds which are characterized by high-dimensional molecular structural descriptors comprising the steps of:a) selecting a representative subset of the compounds; b) evaluating the molecular structural descriptor characteristic of each compound of the subset selected; c) based upon the molecular structural descriptors, generating a distance matrix between every pair of compounds or utilizing a function to generate the distance matrix elements between every pair of compounds as needed; d) based upon the compound distance matrix, computing a hierarchy of clusters by defining cluster centers and partitioning the compounds at each level of clustering; e) performing a principal component analysis (PCA) on the molecular structural descriptors characteristic of each compound utilizing the first two PCA components; f) using a modified stress function which reflects a horizon, running a non-linear mapping (NLM) refinement from the initial PCA coordinates resulting from utilizing the first two PCA components; and g) graphically displaying the NLM generated coordinates of each compound as determined by the NLM refinement.