20A, Chaikovskogo Street
Chelyabinsk, 454 080
Tel.: +7 912 471 06 07
Head of Laboratory
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.
- 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.