Purpose
In the post-genomic era, we need more revolutionary R&D strategies
in the drug discovery. Among them, in silico technology is one
of the most promising tools to reduce the time and cost for development.
In this project, we develop our own in silico platform technologies
for the systematic drug discovery and for the collaborative research
projects with specific disease target, which include both commercial
program modules and our own in-house codes. The project will cover
the upstream and the downstream such as target identification
by sequence database search, the prediction of protein structure
by comparative modeling, the identification/optimization of lead
compounds by chemical library search, and the prediction of ADME/Tox
properties by quantitative structure activity relationship study.
Key Ideas
- Technology support for drug development via the systematic
research network.
- Organization of task force team to support other research
projects
- Focus on Korean own noble target using bioinformatics
- Continuous communication with each group of The Center
for Biological Modulators
- Strategy to reduce the cost and time for the discovery of
new drug.
- Discovery speed-up using commercially available compounds
instead of synthesis
- Early elimination of hit compounds expected to have the
poor ADME/Tox properties
- Balanced research with the consideration of both technology
support and platform set-up.
- Software development and its application by division
of human resources
Research Area
- Development of platform technology for computer aided drug
design.
- Prediction of 3-D protein structure using bioinformatics
: Sequence and structure alignment using gene and protein
data bank
- Rational drug design
: Virtual screening and de novo design based on structure/ligand
based drug design
- Pre-screening by prediction of ADME/Tox properties
: Permeability of caco-2/MDCK cell and blood-brain barrier
- Support of 9 projects for the development of lead compound
using platform technology.
- Constructed task force teams will devote to support the
allocated project
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