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Molecules 2015, 20(12), 22799-22832; doi:10.3390/molecules201219880

Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases

1
Institute of Pharmacy/Pharmaceutical Chemistry and Center for Molecular Biosciences Innsbruck (CMBI), Computer Aided Molecular Design Group, University of Innsbruck, Innrain 80/82, 6020 Innsbruck, Austria
2
Swiss Center for Applied Human Toxicology and Division of Molecular and Systems Toxicology, Department of Pharmaceutical Sciences, Pharmacenter, University of Basel, Klingelbergstrasse 50, 4056 Basel, Switzerland
These authors contributed equally to this work.
*
Authors to whom correspondence should be addressed.
Academic Editor: Peter Willett
Received: 19 November 2015 / Revised: 3 December 2015 / Accepted: 9 December 2015 / Published: 19 December 2015
(This article belongs to the Special Issue Chemoinformatics)
View Full-Text   |   Download PDF [6349 KB, uploaded 19 December 2015]   |  

Abstract

Computational methods are well-established tools in the drug discovery process and can be employed for a variety of tasks. Common applications include lead identification and scaffold hopping, as well as lead optimization by structure-activity relationship analysis and selectivity profiling. In addition, compound-target interactions associated with potentially harmful effects can be identified and investigated. This review focuses on pharmacophore-based virtual screening campaigns specifically addressing the target class of hydroxysteroid dehydrogenases. Many members of this enzyme family are associated with specific pathological conditions, and pharmacological modulation of their activity may represent promising therapeutic strategies. On the other hand, unintended interference with their biological functions, e.g., upon inhibition by xenobiotics, can disrupt steroid hormone-mediated effects, thereby contributing to the development and progression of major diseases. Besides a general introduction to pharmacophore modeling and pharmacophore-based virtual screening, exemplary case studies from the field of short-chain dehydrogenase/reductase (SDR) research are presented. These success stories highlight the suitability of pharmacophore modeling for the various application fields and suggest its application also in futures studies. View Full-Text
Keywords: pharmacophore; virtual screening; ligand protein interactions; hydroxysteroid dehydrogenase; oxidoreductase pharmacophore; virtual screening; ligand protein interactions; hydroxysteroid dehydrogenase; oxidoreductase
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Kaserer, T.; Beck, K.R.; Akram, M.; Odermatt, A.; Schuster, D. Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases. Molecules 2015, 20, 22799-22832.

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