Charles H. Bennett, Aram W. Harrow, et al.
IEEE Trans. Inf. Theory
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.
Charles H. Bennett, Aram W. Harrow, et al.
IEEE Trans. Inf. Theory
M.J. Slattery, Joan L. Mitchell
IBM J. Res. Dev
Eric Price, David P. Woodruff
FOCS 2011
Hang-Yip Liu, Steffen Schulze, et al.
Proceedings of SPIE - The International Society for Optical Engineering