Research Group Tetko

Chemoinformatics & Chemical Biology group has its main know-how in development of computational tools for drug discovery, including Virtual Computational Chemistry Laboratory (VCCLAB) and On-line CHEmical Modeling Environment (OCHEM) in close collaboration with its spin-off company BIGCHEM GmbH. Its expertise covers: 

  • Development of QSPR models to predict physico-chemical and biological activity of molecules
  • Use of different structure representations (topological, inductive, quantum-chemical, shape signatures, pH-dependent descriptors, etc.) to achieve the most accurate predictions
  •  Use of a large set of linear and non-linear machine learning methods to address data of different complexity and nature
  • Interpretation of structure-activity relationships
  • Estimation of the accuracy of predictions
  • Experimental design to identify a representative set of molecules
  • Analysis and interpretation of large datasets of molecules
  • Compartmental and non-compartmental approaches in pharmacokinetic (PK) modeling
  •  Linear and non-linear approaches in Pharmakodynamic (PD) modeling
  • 3D Pharmacophore modeling
  • Metabolite PK/PD modeling and estimation of first-pass contributions
  • Chemoinformatics software development

We are coordinating BIGCHEM ITN