Joel L. Wolf, Mark S. Squillante, et al.
IEEE Transactions on Knowledge and Data Engineering
Moment descriptors of the molecular charge and mass distributions are investigated within the context of molecular similarity. Euclidean distances in the moment descriptor space are shown to yield molecular proximities in accord with chemical intuition for a substituted [(4-phenylpiperazinyl)-methyl] benzamide series of dopamine D4 agonists. The proximity of the dopamine D4 antagonist clozapine to the molecules of this series is also examined in the moment space.
Joel L. Wolf, Mark S. Squillante, et al.
IEEE Transactions on Knowledge and Data Engineering
Thomas R. Puzak, A. Hartstein, et al.
CF 2007
David A. Selby
IBM J. Res. Dev
David S. Kung
DAC 1998