such as "Introduction", "Conclusion"..etc
Many human tumors express indoleamine 2,3-dioxygenase (IDO), an enzyme
which mediates an immune-escape in several cancer types. Researchers in
the Molecular Modeling group at the SIB Swiss Institute of
Bioinformatics and Dr. Benoît J. Van den Eynde's group at the Ludwig
Institute for Cancer Research Ltd (LICR) Brussels Branch developed an
approach for creating new IDO inhibitors by computer-assisted
structure-based drug design. The study was presented in the January
2010 online issue of the Journal of Medicinal Chemistry.
The docking algorithm EADock, used for this project, was developed
by the Molecular Modeling Group over the last eight years. It provides
solutions for the "lock-and-key" problem, wherein the protein active
site is regarded as a "lock," which can be fitted with a "key" (usually
a small organic molecule) able to regulate its activity. Once an
interesting molecule has been obtained, synthesis and laboratory
experiments are necessary to confirm or reject the prediction. This
algorithm will soon be made available to the scientific community
The scientists obtained a high success rate. Fifty percent of the
molecules designed in silico were active IDO inhibitors in vitro.
Compounds that displayed activities in the low micromolar to nanomolar
range, made them suitable for further testing in tumor cell experiments
and for in vivo evaluation in mice. If these studies are successful,
scientists can begin evaluating these new compounds in patients
According to Olivier Michielin, Assistant Member at the Lausanne
Branch of LICR and leader of the SIB Swiss Institute of Bioinformatics
Molecular Modeling group, "This is a satisfactory proof of principle
showing that computational techniques can produce very effective
inhibitors for specific cancer targets with high yield. This is very
encouraging for future drug developments in the academic environment."
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