|| The completion of Human Genome Project (HGP) is followed by post genomic era. The important idea for drug targets and their functions can be obtained from gene, protein, chemical, metabolite, and ADME/Tox data and analysis of them. The combination of High Through Experimental Technologies (HTET) with the information of biological data has enabled to reduce the cost and time for drug discovery drastically. The increase of computing power also plays important role for increasing efficiency of drug discovery.
In the last decade, the technology for New Drug Discovery (NDD)
changes rapidly due to the increase of biological information,
development of HTE technologies, and the increase of computing
power. The technology trends will be introduced in the presentation.
Recently we developed several components for in silico drug discovery. Those components are
HTE (High Throughput Experiment)
Parallelization of drug discovery process
Drug design with chemical DB and cheminformatics
ADME/Tox prediction technology
Force fields sets for drug design and simulation (NKS potential)
With the knowledge and the computing modules we already developed, we also
start to working on PK simulation systems.
Docking program for Protein and ligand docking run in @home
ADME/Tox program that are finished yet, PreADME Chemical DB for Drug
Molecule Based PK (MBPK)
For the integration we introduce GRID technology. In the integrated system, DBs, computing power, and analysis tools are linked together by a main server that is controlled by the algorithm of the PK model. With the integrated system, we start in silico drug discovery for several targets. Some of the in vivo activities of the designed compounds will presented.
Hybrid PK model, MB-Physiology Based (PB) PK model (MB-PB PK model)