Molecular shape and electrostatics in the encoding of relevant chemical information.
We propose a molecule's chemistry can be hidden by representations of its shape and electrostatic field while retaining crucial, pharmaceutically relevant, information. Necessary, but not sufficient, to this proposition are the importance of shape and electrostatics to activity, the facility to easily represent, store and compare field properties, and knowledge of the density of possible drug-like molecules within a given radius of physical similarity. We provide methods and evidence to support the conclusion that a useful encoding is practical and propose tests for falsification.
Nicholls
Anthony
A
OpenEye Scientific Software, Inc., 3600 Cerrillos Rd. Suite 1107, Santa Fe, NM 87507, USA. anthony@www.eyesopen.com
Grant
J Andrew
JA
D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D055672:Static Electricity