Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach

A novel approach to computer-aided molecular design is illustrated. This ap proach is based on the calculation of the spectral moments of the bond adja cency matrix of graphs representing molecular structures. Spectral moments are then expressed as linear combinations of the different sub-structures p resent in molecules. Two series of compounds, one containing sedative/hypno tic and the other containing different classes of drugs were used to find a discriminant function with the present approach. Several compounds from th e Merck Index were identified by the model as sedative/hypnotic, five of th em were found in the recent literature as possessing this activity. The cri tical fragments, actives and inactive ones, were detected.