Method and apparatus for detecting outliers in...

Details Method and apparatus for detecting outliers in... Method and apparatus for detecting outliers in...

G - Physics

06

F

G06F 19/00 (2006.01)

Patent

CA 2404817

A new method and apparatus for detecting outliers, more specifically false- negatives and/or false-positives, in pharmaceutical mass screening experiments is provided which utilizes chemical descriptor methodology in conjunction with supervised learning techniques. This method employs the latent structure- activity relationship between the chemical compounds and the biological activity for the detection of such outliers. The method is applicable to individual compounds as well as to pools or mixture of compounds.

L'invention concerne un procédé et un appareil permettant de détecter des valeurs aberrantes, notamment des faux négatifs et/ou des faux positifs, dans des expériences de criblage pharmaceutique de masse. Ce procédé et cet appareil font appel à une méthodologie de description chimique conjointement avec des techniques d'apprentissage supervisées. Ce procédé utilise la relation latente structure-activité existant entre les composés chimiques et l'activité biologique afin de détecter des valeurs aberrantes. Ce procédé peut s'appliquer à des composés individuels ainsi qu'à des réserves ou à des mélanges de composés.

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