Chemoinformatics & Chemical Biology group has its main know-how in development of computational tools for drug discovery, including Virtual Computational Chemistry Laboratory http://www.vcclab.org and On-line Chemical Modeling Environment http://ochem.eu. Its expertise cover:
- 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