Virtual Screening for Drug Lead Compounds

Nanjing University Of Posts And Telecommunications | China

Wenyong Zhu | Haoran Liao | Hao Gao | Junyi Liang

New drug research and development is a work with high investment and low efficiency. According to statistics, it takes an average of 10-14 years for a new drug to be screened and successfully marketed, and the cost of the intermediate process is as high as $200-350 million. At present, the elimination rate of drug lead compounds in clinical stage is as high as 90%. Therefore, how to shorten the time required for the discovery and optimization of drug lead compounds and accelerate the speed of clinical research is a common problem faced by major pharmaceutical companies and academic institutions. Only with this technology can we reduce the time and cost of drug design and development, so as to design a set of drug research and development production line in line with the needs of sustainable development, and further promote the sustainable development of human society and the ecological environment. This project intends to design a virtual screening APP based on weighted deep learning. The virtual screening method adopted by this APP includes molecular fingerprints based on weighted deep learning new generation stage and based on random forest model to predict the biological activity of stage. Our APP is a virtual screening of lead compounds that can be applied to important drug targets in humans. In particular, it can be used to screen new drug targets and lead compounds for rare diseases in humans. Finally, based on the results of our research and development project, we can reach the expectation that the achievement of our project can accelerate the drug design, reduce the cost of drug research, and improve the success rate of drug development, especially the development of specific drugs for new drug targets or rare diseases. These show that our project can not only reduce biological experiments to promote sustainable development of ecological environment, but also develop new drug lead compounds to cure rare diseases and promote sustainable development of human beings.