Molecular alignment using multipole moments.
Molecules can be aligned on the basis of their computed electrical multipole moments. This description of molecular electrostatics is proposed and evaluated for similarity applications. It accurately models the charge distribution in compounds with medicinal chemistry interest where electrostatics is known to play an important role in their interaction with the target.
Moretti
Loris
L
Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK. loris.moretti.dc@gmail.com
Graham Richards
W
W
D008024:Ligands; D008958:Models, Molecular; D017470:Receptors, Glutamate / Q000737:chemistry / Q000378:metabolism; D055672:Static Electricity; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry / Q000378:metabolism
D008024:Ligands; D017470:Receptors, Glutamate; D013762:Tetrahydrofolate Dehydrogenase