Molecular shape and electrostatics in the encoding of relevant chemical information

J Comput Aided Mol Des. 2005 Sep-Oct;19(9-10):661-86. doi: 10.1007/s10822-005-9019-x. Epub 2005 Nov 23.

Abstract

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.

MeSH terms

  • Computer Simulation*
  • Models, Chemical*
  • Models, Molecular
  • Molecular Conformation
  • Molecular Structure
  • Static Electricity