Volume 2 Supplement 1

5th German Conference on Cheminformatics: 23. CIC-Workshop

Open Access

QSAR of anti-inflammatory drugs

  • Veronica R Khayrullina1 and
  • H Bögel2
Journal of Cheminformatics20102(Suppl 1):P45

https://doi.org/10.1186/1758-2946-2-S1-P45

Published: 04 May 2010

The computer analysis of relations between molecular structures and their biological activity using fragment-based methods is very useful to draw conclusions for the understanding of drug action and for the development of more efficient non-toxic drug candidates.

We used the computer system SARD-21 (Structure Activity Relationship & Design) to investigate common structural features (fragments and substituents) typical for high- and low-effective non-steroid anti-inflammatory drugs (NSAIDs) succesfully.

This derived information has been used for the model for prediction of anti-inflammatory effectiveness of medicines with 76% and 81% level of recognition by two methods. This information could be used for creating new highly effective NSAIDs, and for increasing effectiveness of already known components.

In a second part of this paper the interrelation between structure and efficacy for anti-inflammatory drug action is carried out using traditional QSAR with descriptors from topology and from quantum-mechanical calculations followed by regression models from modelling.

The aim of this paper is to compare both molecular approaches of molecular design of drugs.

Authors’ Affiliations

(1)
Bashkir State University
(2)

References

  1. Khayrullina VR, et al: Russ Chem Bull, Int Ed. 2006, 55: 1-10.1007/s11172-006-0208-0.View ArticleGoogle Scholar

Copyright

© Veronica R and Bögel; licensee BioMed Central Ltd. 2010

This article is published under license to BioMed Central Ltd.

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