Tetko Lab
Chemoinformatics & Chemical Biology group develops computational tools for drug discovery, including Virtual Computational Chemistry Laboratory (VCCLAB) http://www.vcclab.org and On-line CHEmical Modeling Environment (OCHEM) https://ochem.eu in close collaboration with its spin-off company BIGCHEM GmbH (https://bigchem.de).
Chemoinformatics & Chemical Biology group develops computational tools for drug discovery, including Virtual Computational Chemistry Laboratory (VCCLAB) http://www.vcclab.org and On-line CHEmical Modeling Environment (OCHEM) https://ochem.eu in close collaboration with its spin-off company BIGCHEM GmbH (https://bigchem.de).
About us
Our 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.) as well as representation learning 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
• Chemoinformatics software development
• Prediction of chemical reactions
Group members
Publications
Read more2022 Scientific Article in Journal of Molecular Liquids
Machine learning models for phase transition and decomposition temperature of ionic liquids.
2022 Scientific Article in Antibiotics
Theoretical and experimental studies of phosphonium ionic liquids as potential antibacterials of MDR Acinetobacter baumannii.
