Shape group studies of molecular similarity: relative shapes of Van der Waals and electrostatic potential surfaces of nicotinic agonists

Gustavo A. Arteca, Victoria B. Jammal, Paul G. Mezey, Janardan S. Yadav, Mark A. Hermsmeier, Tamara M. Gund

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

Abstract

In drug design, the usual strategy involves characterizing and comparing the shapes of molecules. We apply a simple method to accomplish this goal: determining the symmetry-independent shape groups (homology groups of algebraic topology) of a molecular surface. In this paper, we have adapted the method to describing the interrelation between Van der Waals and electrostatic potential surfaces. We describe rigorously the shape features in a series of molecules by using specific ranges of electrostatic potential over a Van der Waals surface. We consider a series of four nicotinic agonists as an example and discuss their expected activities as potential drugs on the basis of the shape similarities found.

Original languageEnglish (US)
Pages (from-to)45-53
Number of pages9
JournalJournal of Molecular Graphics
Volume6
Issue number1
DOIs
StatePublished - Mar 1988

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Biochemistry

Keywords

  • Van der Waals and electrostatic potential surfaces
  • molecular similarity
  • nicotinic agonists
  • shape groups

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