rational drug design


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rational drug design

The study of the shape of molecules in order to determine how they will bind receptors on cells or combine with other molecules. Drug design that is based on molecular shape or architecture is an alternative to blindly testing hundreds of molecules to see if one or more of them will bind cellular or molecular targets.
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Although rational drug design is commendable and full of promise, it is to be regretted that its development is occurring at the expense of chemical prospecting.
A spokesman for the journal which published the study said it would lead to "rational drug design in the battle against the bulge".
A spokesman for Cold Spring Harbour Laboratory in New York, which publishes the journal, said: ``The determination that PPARgamma2 is necessary for fat cell development provides a molecular target for rational drug design in the battle against the bulge.''
BioNumerik views its approach as a fourth generation technology relative to drug screening, automated screening and combinatorial chemistry, and rational drug design. BioNumerik believes its approach has the potential to greatly reduce the time to discover and bring new drugs into clinical development and to reduce the risk of failure in clinical development.
In another rational drug design example, Raymond Schinazi, a pharmacologist at Emory Univ., Atlanta, used a molecular modeling program to reveal that a buckyball was able to fit perfectly into the active binding site of an HIV enzyme, thereby stopping it from infecting other cells.
This procedure -- introducing a mutation at a specific site in a gene to alter the structure and shape of a protein -- was revolutionary in the early 1980s, although it is now a standard part of rational drug design.
In recent years, however, as molecular biologists have become more proficient at making customized biochemical compounds, interest in "rational drug design' has increased.
EHP-101 is an oral formulation of a synthetic aminoquinone derivative of CBD, developed through rational drug design with a multi-pronged mechanism of action, including a dual peroxisome proliferator-activated receptor gamma and cannabinoid receptor type 2 agonist activity.
This will open a new knowledge base for rational drug design.the project will employ cutting-edge equipment that is unique worldwide, and will represent the first facility in europe suited for these ground-breaking experiments.
C4XD has an exciting technology that can really revolutionize how rational drug design is conducted, particularly on targets like Orexin where the conformation of drug-like ligands is particular important to on-target potency.
Perosphere, a company that employs rational drug design to invent proprietary new small molecules for targeted therapeutic indications, has signed a clinical trial contract with Daiichi Sankyo (TYO: 4568),a global pharmaceutical company.
"My laboratory and my work are mostly structured around rational drug design, and trying to define how drugs produce their desired and non-desired effects, so as to avoid the second, Pineyro said.

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