Computer-Aided Drug Design Laboratory

Address:
Office 207
20A, Chaikovskogo Street 
Chelyabinsk, 454 080
Tel.: +7 912 471 06 07
E-mail: potemkinva[at]susu[dot]ru

About

The laboratory was opened in 2016 under Project 5-100. Its primary focus is on software development for the analysis and prediction of the biological activity of compounds. The laboratory specialises in theoretical and computer-aided drug research.

What we do

The laboratory uses a broad variety of approaches to drug design and discovery, including:

• statistical methods;
• regression analysis;
• polynomial models;
• PLS modelling;
• 3D/4D QSAR modelling;
• molecular docking;
• data mining;
• classification algorithms;
• discriminant analysis;
• pattern recognition.

The research is performed on the basis of multi-conformational and multi-tautomeric approaches taking into account the multi-stage drug delivery process, drug metabolism, and transmembrane penetration. The researchers develop methods and software for 3D/4D QSAR modelling, molecular docking, and virtual screening for drug discovery. Several antitumour and tuberculostatic drugs developed at the laboratory have successfully been tested in vitro.

Our services

• Predictive modelling of the biological activity using BiS and CiS algorithms, designed in the laboratory;
• Predictive modelling for the evaluation of ADMET properties of molecules and synthetic availability;
• Polyfarmocologic predictive modelling of biological activity of compounds based on the given data;
• Development of 3D/4D QSAR methods based on molecular interior and exterior;
• Molecular docking for characterisation of the behaviour of small molecules in the binding site;
• Quantum computing for drug-enzyme interactions to determine the electronic structure of active substances;
• Molecular design of the new drug candidates.

Partners