Quantum-chemical calculation of sustances according to their biological activity

data science cells docking
Task: 
It was necessary to reduce the time spent on the search for substances that could become potential drugs.
Solution: 
That were held a quantum-chemical calculations of biological activity about specific targets (proteins) for a potential base formation of chemical compounds that can become the base of medicines producing.
Project status: 
Ready
Languages: 
EN
Thematics: 
Science, Manufacture
Technologies: 

Since an initial database were several million structures, respectively, we used the mechanisms of working with Big Data and optimization of productivity during calculation procedures.