Tetko Lab
The 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) in close collaboration with its spin-off company BIGCHEM GmbH (https://bigchem.de).
The 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) 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
Project manager
Visiting Professor
Visiting PhD student
PhD student
Visiting PhD student
PhD student
Publications
Tetko, I.V. ; Godin, G. ; Jablonka, K.M. ; Mirza, A. ; Patiny, L.
Consensus prediction of chemical reactions with OCHEM-R platform.Krüger, F. ; Österbacka, N. ; Kabeshov, M. ; Engkvist, O. ; Tetko, I.V.
MolEncoder: Towards optimal masked language modeling for molecules.Skopelitou, K. ; Rossella, F. ; Larbi, R.A. ; Gribbon, P. ; Cirino, T. ; Tetko, I.V.
2nd EUOS/SLAS Joint Challenge: Prediction of spectral properties of compounds.Krüger, F. ; Österbacka, N. ; Kabeshov, M. ; Engkvist, O. ; Tetko, I.V.
MolEncoder: Towards optimal masked language modeling for molecules.Eytcheson, S.A. ; Tetko, I.V.
Which modern AI methods provide accurate predictions of toxicological end points? Analysis of Tox24 challenge results.Tetko Lab Contact