Discrete quantitative structure activity relationships

Details Discrete quantitative structure activity relationships Discrete quantitative structure activity relationships

G - Physics

06

F

G06F 17/00 (2006.01) C07K 1/00 (2006.01) G01N 33/53 (2006.01) G01N 33/68 (2006.01) G06F 17/18 (2006.01) G06F 17/50 (2006.01) G06F 19/00 (2006.01)

Patent

CA 2262215

Method for developing a quantitative structure activity relationship that includes obtaining a training set of chemical compounds with molecular descriptors consisting of a number of multidimensional vectors with an activity class for each of the vectors; partitioning the multidimensional vectors into groups having interdependence; transforming the descriptors such that the interdependence of the groups is lessened; estimating a probability distribution of the descriptors by assuming that a probability distribution of a product of each of the groups is approximately equal to the probability distribution of the molecular descriptors; performing the partitioning, transforming and estimating steps for each of the activity classes; and, developing a probability distribution for the activity classes. 51

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