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 more2025 Scientific Article in Chemical Science
Assessment of fine-tuned large language models for real-world chemistry and material science applications.
Lecture Notes in Computer Science
Improving route development using convergent retrosynthesis planning.
2025 Scientific Article in European Journal of Pharmaceutical Sciences
The state-of-the-art machine learning model for plasma protein binding prediction: Computational modeling with OCHEM and experimental validation.
