About the Research
In silico design of new molecules, materials and reactions
Chemoinformatics, Quantitative Structure-Activity Relationships, Synthesis design, Condensed Graph of Reaction, Chemical Space analysis, Big Data, Artificial Intelligence
Our research group deals with development of new methodology of computer-aided design of new molecules, materials and reactions using chemoinformatics approaches. In particularly, this concerns property adaptive ISIDA descriptors for structure-activity relationships, Condensed Graph of Reaction approach for chemical reactions mining, chemical cartography methods for Big Data analysis and de novo design using deep learning techniques.
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Representative Research Achievements
- QSAR modeling: where have you been? Where are you going to?
A Cherkasov, EN Muratov, D Fourches, A Varnek, II Baskin, M Cronin, J. Med. Chem., 2014, 57, 4977-5010
DOI : 10.1021/jm4004285
- Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection
I. Tetko, I Sushko, A. Pandey, H. Zhu, A Tropsha, E Papa, T Oberg, A. Varnek et al., J. Chem. Inf. Mod., 2008, 48, 1733-1746
DOI : 10.1021/ci800151m
- T Oberg, Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis
H Zhu, A Tropsha, D Fourches, A Varnek, E Papa, P Gramatica, J. Chem. Inf. Mod., 2008, 48, 766-784
DOI : 10.1021/ci700443v
- Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures
A Varnek, D Fourches, F Hoonakker, VP Solov’ev, J. Comput. Aid. Mol. Des., 2005, 19, 693-703
DOI : 10.1007/s10822-005-9008-0
- ISIDA-Platform for virtual screening based on fragment and pharmacophoric descriptors
A Varnek, D Fourches, D Horvath, O Klimchuk, C Gaudin, P Vayer, et al., Current Comput. Aid. Mol. Des., 2008, 4
DOI : 10.2174/157340908785747465