Visualization of Molecules with Positional Uncertainty

Rheingans, Penny; Joshi, Shrikant

Visualization of Molecules with Positional Uncertainty

Files

26_Rheingans.pdf (1.46 MB)

Date

1999

Authors

Rheingans, Penny
Joshi, Shrikant

Publisher

Springer and The Eurographics Association

Abstract

Designing new and better chemotherapeutic wmpounds requires an understanding of the mechanism by which the drugs exert their biological effects. This involves consideration of the geometry of the active site, determination of the geometry of the drug, and analysis of the fit between them. This problem of dr ug-suhstrate fit . often called the docking problem, can he greatly in fluenced by uncertainty in the position of drug side chains. Tradit ional molecular graphics techniques fail to capture the dist ribution oflikely atom positions. This paper describes a range of tedmiques for showing atom positions as probability distributions that more completely describe parameters which determine fit.

        @inproceedings{10.2312:vissym19991025
,
booktitle = {VisSym99: Joint Eurographics - IEEE TCVG Symposium on Visualization
},
editor = {Gröller, E., Löffelmann, H., Ribarsky, W.
},
title = {{Visualization of Molecules with Positional Uncertainty
}},
author = {Rheingans, Penny and 
Joshi, Shrikant
},
year = {1999
},
publisher = {Springer and The Eurographics Association
},
ISSN = {EG: 1727-5296
Springer: 0946-2767
},
ISBN = {978-3-7091-6803-5
},
DOI = {10.2312/vissym19991025
}
}