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.
journal_name
Parasitol Resjournal_title
Parasitology researchauthors
Wolf K,Dormeyer Mdoi
10.1007/s00436-002-0773-6subject
Has Abstractpub_date
2003-06-01 00:00:00pages
S91-6eissn
0932-0113issn
1432-1955journal_volume
90 Suppl 2pub_type
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