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

Authors

Gustavo A. Arteca, University of Saskatchewan
Victoria B. Jammal, University of Saskatchewan
Paul G. Mezey, University of Saskatchewan
Janardan S. Yadav, New Jersey Institute of Technology
Mark A. Hermsmeier, New Jersey Institute of Technology
Tamara M. Gund, New Jersey Institute of Technology

Document Type

Article

Publication Date

1-1-1988

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. © 1988.

Identifier

0023977122 (Scopus)

Publication Title

Journal of Molecular Graphics

External Full Text Location

https://doi.org/10.1016/0263-7855(88)80061-4

ISSN

02637855

First Page

45

Last Page

53

Issue

1

Volume

6

Fund Ref

State of New Jersey Commission on Science and Technology

Recommended Citation

Arteca, Gustavo A.; Jammal, Victoria B.; Mezey, Paul G.; Yadav, Janardan S.; Hermsmeier, Mark A.; and Gund, Tamara M., "Shape group studies of molecular similarity: relative shapes of Van der Waals and electrostatic potential surfaces of nicotinic agonists" (1988). Faculty Publications. 20903.
https://digitalcommons.njit.edu/fac_pubs/20903