Computer-aided Drug Design and Virtual High Throughput Screening:

　　The process of innovative drug discovery and development is time-consuming and expensive, while the rate for success is low. Generally, only one of 10,000 compounds synthesized by chemists can reach the market. According to recent survey on current drugs on the market, on average it costs the pharmaceutical industry 300-500 million US dollars to bring a new chemical entity molecule to the marketplace, and the process from discovery to market usually takes 10-15 years.

　　Recently, Computer-Aided Drug Design (CADD) has become a new and important method and tool in the field of innovative drug research and development. Adding CADD, especially Computer-Aided Combi-chem Design, into the circulation of innovative drugs research could shorten the cycle and costs of research and development and enhance the success rate of screening. LD adopts variety methods, including parallel MD protein simulation method, structure-based parallel docking program, ADME/T drug-like prediction methods and QSAR analysis methods, to carry our computer-aided drug design. Therefore, the compounds that LD provided are synthesizable and with high-rate of success.

　　Virtual High Throughput screening takes advantage of supercomputer or biology macromolecule 3D model to make screening of millions or more compounds of the organic synthesis database with a view of calculating and analyzing the combination level and selecting high quality compounds for further screening and confirming. This technique platform is mainly used in discovering of lead compound of novel drug. Compared with traditional method, Virtual High Throughput Screening greatly cuts the cost of labor, time and money, and improves the efficiency and accuracy of screening. Especially, it could achieve certain operation that traditional method couldn't do.

　　As soon as the activity of compounds we got by design is confirmed in screening model, for further improvement in clinical practice and avoiding or decreasing side effect, it is attachable to making further structure enhancement and design. Through computer-aided design and virtual screening, compound structure could be synthesized in an ordinary way.

　　In the 90's of 20th, super computer, with strong function on calculating, played a key role in computational biology and drug design. Therefore, both the speed and success rate of drug molecule design were enhanced rapidly. Drug molecule design, as a practical tool, has involved in all kinds of fields of drug research. Nowadays, several theory-based drugs have successfully come to the market. All these show that the research of drug molecule design more and more emphasizes the capability of practicality. During the progress of medicine development and research, the theory of molecule virtual, computer aided drug design, and together with the theory of protein-ligand having effect on each other have played a main role.
　　

　　LD holds the most advanced equipments in the field of computer-aided drug design and development, including one parallel 64-processor SGI Origin 3800 Server, one 32-processor Alpha super-cluster, and one parallel virtual drug-screening platform. It is also empowered by virtual screening package, which include parallel MD protein simulation method, structure-based parallelized docking program, ADME/T drug-like prediction methods, and QSAR analysis methods. LD has developed a technical team for the computer-aided drug discovery and design.



Chemosynthesis and Production Process Development
Biology Drug Screening