Tetko Lab
The Chemoinformatics & Chemical Biology group (previously "Virtual Computational Chemistry Laboratory") develops computational tools for drug discovery, including Virtual Computational Chemistry Laboratory (VCCLAB) https://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).
The Chemoinformatics & Chemical Biology group (previously "Virtual Computational Chemistry Laboratory") develops computational tools for drug discovery, including Virtual Computational Chemistry Laboratory (VCCLAB) https://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
Project manager
Visiting Professor
PhD student
PhD student
Visiting PhD student
MSc student
Publications
Cirino, T. ; Caron, G. ; Ermondi, G. ; Charochkina, L.L. ; Tetko, I.V.
SangsterLogP - the largest publicly available dataset of logP values.Audebrand, A. ; Brogi, S. ; Tezeren, M. ; Tafi, A. ; Ocak, O.H. ; Koyuncu, H. ; Tetko, I.V. ; Désaubry, L. ; Nebigil, C.G.
Second-generation prokineticin PKR1 receptor agonists: Advancing cardioprotection against chemotherapy-induced toxicity.Saudargiene, A. ; Senn, W. ; Tetko, I.V. ; Villa, A.E.P. ; Sanguineti, M. ; Jirsa, V. ; Bengio, Y.
Preface.Saudargiene, A. ; Senn, W. ; Tetko, I.V. ; Villa, A.E.P. ; Sanguineti, M. ; Jirsa, V. ; Bengio, Y.
Preface.Saudargiene, A. ; Senn, W. ; Tetko, I.V. ; Villa, A.E.P. ; Sanguineti, M. ; Jirsa, V. ; Bengio, Y.
Preface.Tetko Lab Contact