Patent ID: 6898533

Claim:
A method of predicting a biological activity of a test compound, comprising: obtaining spectral data for the test compound and for a training set of compounds having known biological activities; segmenting the spectral data of the training set of compounds into bins; scaling the segmented spectral data of the training set of compounds prior to establishing a spectral data-activity relationship; weighting the segmented spectral data of the training set of compounds prior to establishing the spectral data-activity relationship to more heavily weight bins associated with the biological activity; establishing the spectral data-activity relationship between the known biological activities and the segmented, scaled and weighted spectral data of the training set of compounds using computer implemented pattern recognition; segmenting the spectral data of the test compound into bins to provide segmented spectral data for the test compound; and predicting the biological activity of the test compound from the segmented spectral data for the test compound using the spectral data-activity relationship.