METHOD AND APPARATUS FOR DETECTING OUTLIERS IN BIOLOGICAL/PHARMACEUTICAL SCREENING EXPERIMENTS

摘要

A new method and apparatus for detecting outliers, more specifically false- negatives and/or false-positives, in pharmaceutical mass screening experimen ts is provided which utilizes chemical descriptor methodology in conjunction wi th 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.