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HPC Advances Drug Discovery
Src:QNLMCHINA     08:43:28 05/18/2018

New progress has been made in QNLM High Performance Computing (HPC) Center on drug discovery. At present, the key software Ledock has been successfully transplanted to the HPC Center with the virtual screening ability of more than 10 million molecules achieved per day. The virtual screening of 170 anti-tumor protein targets has been completed. A database of marine compounds containing 20,000 molecules has also been established.

These are the latest achievements of the Intelligent Supercomputing Pharmacomics Project on QNLM HPC Center to shorten the time for drug discovery and improve efficacy. 

In recent decades, China witnesses the rapid development of HPC technologies and supercomputers, resulting in remarkable achievements in different fields. Fully aware of the significance, QNLM has established the HPC center with a computing speed of 2.6 peta-flops, the world’s fastest in the field of marine researches. With this computing capability, QNLM HPC Center is currently running many research programs, among which, the Intelligent Supercomputing Pharmacomics Project is of vital importance.

By finding key molecules from a large number of existing chemical libraries to treat major diseases, this program targets to find out accurate material resource for the creation of drugs through such supercomputing means as computational chemistry virtual filtering, intelligent supercomputer simulation, biometric verification, and data mining. Artificial intelligence and virtual screening are effectively combined, with systems biology and network pharmacology applied in the researches. The drug creation with HPC technologies is of great scientific, social and economic significance.

The features of Intelligent Supercomputing Pharmacomics


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This program is jointly initiated by QNLM HPC Center andInnovation Center for Marine Drugs Screening and Evaluating, which involves over 100 researchers from more than 10 research teams in five countries.

To conclude, drug discovery with HPC technologies will definitely contribute to the safety and effectiveness of medicine, exerting far-reaching effect onhealth and longevity of all human beings. It will also promote thedevelopment of pharmacology, bioinformatics and other related disciplines.