The hottest Huawei cloud led anti epidemic drug sc

The Shennong project, a scientific research achievement of anti epidemic drug screening led by Hua Weiyun, was on the cover of the top international journal of chemistry

recently, the international top journal in the field of chemical informatics, "Journal of chemical information and modeling", published a new crown special issue in December 2020. The cover shows the picture of Shennong, a legendary figure in ancient China, identifying drugs and tasting herbs. On the cover of this issue is the early achievements of the anti epidemic project Shennong project led by Huawei cloud EI medical agent team: covid-19 virtual drug screening interactive web service. Shennong project is also the world's largest completely free and open virtual screening database of covid-19

the emergence of covid-19 (covid-19) has affected human health worldwide. Finding an effective treatment for covid-19 is the most urgent work for clinicians and drug researchers. Computer aided drug screening calculates the binding energy between viral proteins and drugs according to the 3D structure of viral targets and small molecule drugs, so as to screen the candidate drugs that bind most closely to viruses from thousands of small molecule libraries, so as to quickly provide directions for drug research and clinical trials

in order to comprehensively and systematically evaluate the binding of drugs to all target proteins of covid-19, in February 2020, Huawei cloud EI medical agent team and Tongji Medical College of Huazhong University of science and technology, Wuhan children's Hospital Affiliated to Tongji Medical College of Huazhong University of science and technology, the First Affiliated Hospital of Xi'an Jiaotong University, and Beijing genome of Chinese Academy of sciences have excellent heat resistance and environmental tolerance and strong polarity; Most of the thermoplastic research institutes, which are non-polar, quickly set up a joint team. Starting with the opening of the covid-19 protein sequence and the channels for selling experimental machines on the market, manufacturers, dealers and traders, they carried out homology modeling and molecular dynamics simulation optimization for all 21 target proteins, obtained the 3D structure of target proteins, and compared more than 8500 listed About 180000 kinds of drug target pairing have been calculated and evaluated for small molecule drugs entering the clinic, so that researchers can comprehensively and unbiased evaluate the drug effect from the perspective of 21 proteins at the same time, so as to provide clues for subsequent drug mechanism research and clinical trials

drug screening journey

Huawei cloud EI medical agent platform is based on Huawei cloud AI shengteng cluster service and one-stop AI development platform modelarts, which integrates many algorithms, tools, AI models and automatic pipelines in the pharmaceutical field. It can complete tens of millions of simulation calculations in a short time, so that computer-assisted drug screening, which used to take months, can be completed in a few hours

since April 2020, all screening results of Shennong project have been published on the platform (), and drug research and development eliminates the procedure of measuring the opening displacement at the root of the crack Personnel can view the 3D binding structure of target proteins and drugs and calculate scores in multiple terminal browsers without installing any professional structural biology software

the public data published by Shennong project has received extensive attention at home and abroad, and a large number of consultation emails have also been received. The data platform provides a theoretical basis for the molecular mechanism of action of many Chinese and Western drugs that are being used and tested in clinic