||To identify most promising seed and optimize it strategically with minimum syntheses, docking structure to target protein is most helpful to interpret structure-activity relations and to consider the future potential of each compound by structural modification which may lead to higher activity and selectivity to the target protein.
IMMD has established a rational drug discovery method using proprietary software system for rational drug design based on 3-D structures of target proteins. The core of our technology is a conformation-flexible automatic docking method which the founder of IMMD has succeeded to develop first in the world in 1992. Since our automatic docking method is very accurate and rapid, numerous qualified drug seeds can be found by virtual screening based on this automatic docking method from a vast number of compounds in databases.
As a small number of promising compounds are effectively selected by this virtual screening, the method is well-suited with cell-based assay to find drug seeds with new structures active to intact target protein. Moreover, the method is useful for strategic optimization starting from one or two promising seeds with minimum compound syntheses based on estimated docking structure to the target. As a result, this method realized rational drug discovery with high success rate, high speed, minimum syntheses and low cost.