Method and system for predicting pharmacokinetic properties

Details Method and system for predicting pharmacokinetic properties Method and system for predicting pharmacokinetic properties

G - Physics

01

N

G01N 33/483 (2006.01) G01N 33/68 (2006.01) G06F 19/00 (2006.01)

Patent

CA 2350341

This invention provides a method for predicting pharmacokinetic properties of molecules comprising the steps of: (a) preparing 2D-structures of molecules used as a training set; (b) constructing a 2D-fingerprint by counting the number of structural descriptors that potentially relate to a pharmacokinetic property, either manually or automatically using internally developed macro; wherein said structural descriptors consist of predefined 20 to 80 atoms/fragments or substructures; (c) analyzing the obtained 2D-fingerprint by a statistical analysis method to correlate with the pharmacokinetic property of the molecule to yield a quantitative structure-property relationship (QSPR) model; and (d) calculating the pharmacokinetic property of a trial molecule using the above obtained QSPR model. A system for this invention is also provided. According to this method and system, it is possible to predict pharmacokinetic properties of molecules prior to synthesis, without labor-intensive and time-consuming experimentation.

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