Software helps verify efficacy of drug candidates

12 July 2022

Special software has been developed at the South Urals State University (SUSU) in the city of Chelyabinsk. It helps determine if a drug candidate does really hit (and positively impact) a target in human cells to be treated. Pharmaceutical companies may “soon” expect to get access to the new product.

Dr. Maria Grishina of SUSU’s Drug Computer Modeling Research Lab explained that to develop the software, her team had used as initial inputs what’s known in science as electronic ligand density maps.

Ligands are chemical compounds that create bonds with cell receptors, thus providing pharmacological effect. Ligand maps show concentrations of contact zones which helps assess how efficiently a drug interacts with cell receptors in the human body.

Quantum-chemical methods have been applied to produce the maps.

The software was thoroughly tested when the team successfully identified the zones of contact between coronavirus (SARS-CoV-2)

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