Quantum Drug Screening Tool

Our team with the start-up Molecular Quantum Solutions being the project lead (http://mqs.dk/) has participated in the HackCorona Challenge with a drug screening project which makes use of computer simulations.

The problem is, that it takes a lot of laboratory experiments to find a drug which can treat the effects of a virus infection by slowing it down or stopping the development in our bodies.

These experiments translate to time and high cost. Pharmaceutical companies use around 15 to 20% of their revenues only for research and development of such new products.

A convenient way to test possible drug candidates is through computer simulations where the binding behaviour between a virus and a drug is analyzed.

This allows researchers to test more possible drugs and filter out the best ones.

After the simulation step, the best candidates can be tested in the lab.

Our team took the structure of the SARS-Corona Virus which is cause of the current pandemic we are seeing right now.

We used quantum chemistry to screen potential drugs to see how they interact with the virus. With the help of supercomputers we can make this screening process even faster.

During this Hackathon we were able to implement a workflow pipeline with off the shelf software and scripts with the given data.

We have developed the screening tool within 2 days.

We are five team members and didn't know each other before the Hackathon. We have expertise in biochemistry, quantum chemistry and programming and live in Romania, Germany, Denmark and Sweden.

For us it was a great experience to work together in different European countries and communicate through video meetings and messages.

All the collected data, code and documentation are made freely available to researchers, companies and to the public: https://github.com/pdan93/quantum-drug-screening

We hope that the technology stack we have implemented will be further improved by the community and could result in faster drug development against viruses or other diseases. Video pitch: https://www.linkedin.com/feed/update/urn:li:activity:6647765320062775296