Computer-Aided Drug Design Laboratory

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


 

 

Head of Laboratory

Vladimir Potemkin

Ph.D., Associate Professor

 

 


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


 

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