Computer discovery of novel anti COVID-19 drugs

Inspiration

The methods of virtual screening and molecular modeling have played an ever-increasing role in the design of novel drug compounds. The use of it will significantly decrease the time for developing new drug candidates against SARS-CoV-2 and substantially reduce the average cost of bringing a new drug to market.

What it does

Computer-aided design of new bioactive compounds can be performed by virtual screening of molecular databases allowing one to find molecules with the required structural and pharmacophoric features. An essential role in structure-based drug discovery belongs to molecular docking that is widely used to predict the ligand conformation and its position and orientation within the binding site of target proteins, assess the binding affinity and investigate the interaction profile of drug candidates. The latest developments of semiempirical quantum mechanical and density functional theory methods as well as applications of explicit quantum mechanical calculations to structure-based drug design in the context of identification and optimization of drug candidates show the growing importance of quantum chemistry in the study of protein-ligand interaction.

Accomplishments that I'm proud of

I pround of accomplishments of our team in computer modeling of new drugs against HIV-1 and oncology link .

What's next for Computer modeling of new drugs against COVID-19

The further of this project proposes to use the predicted mimetic candidates as the scaffolds for computer-based generation of their analogs with improved biological activity and drug-like properties followed by synthesis and detailed biochemical assays.