Parasitology Research

, Volume 90, Supplement 2, pp S91–S96 | Cite as

Information-based methods in the development of antiparasitic drugs

Original Paper
First Online:

Abstract.

The discovery and optimization of antiparasitic compounds has profited by information-based methods newly emerged in the modern drug development process. The generation of computer models enables the cost-efficient and fast computational screening of virtual compound libraries for biologically active molecules. Two sources of information are available: structure-based drug design utilizes information about the disease target. We describe two different computational approaches, realized as the fast, flexible docking program FlexX and as the de novo design program LUDI. Ligand-based drug design, on the other hand, requires the structures and experimental data from biologically active compounds. Parasitic targets and antiparasitic compounds studied by various information-based methods include trypanosomal trypanothione reductase, antiprotozoal bisphosphonates, and trypanosomal glycosomal glyceraldehyde-3-phosphate dehydrogenase.

Keywords

Quantitative Structure Activity Relationship Quantitative Structure Activity Relationship Model CoMFA Model Binding Cleft Active Site Cleft 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Copyright information

© Springer-Verlag 2003

Authors and Affiliations

  1. 1.4SC AG, Am Klopferspitz 19a, 82152 Martinsried, Germany

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