Patent ID: 6691045
Filing Date: 2004-02-10
Classification: C07K,G16C,Y10T

Abstract:
A method for developing a quantitative structure activity relationship for interaction between a particular biological target and at least one activity class of a training set of chemical compounds, comprising:a) obtaining a training set of chemical compounds with molecular descriptors including a number of multidimensional vectors with an activity class for each of said vectors; b) partitioning said multidimensional vectors into groups having interdependence; c) transforming said descriptors such that said interdependence of said groups is lessened; d) estimating a probability distribution of said descriptors by assuming that a probability distribution of a product of each of said groups is approximately equal to said probability distribution of said descriptors; e) performing said partitioning, transforming and estimating steps for each of said activity classes; f) developing a probability distribution for said activity classes; and g) using the probability distribution to develop a quantitative structure activity relationship for interaction between a particular biological target and at least one of said activity classes.