VARNEK, Alexandre

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VARNEK, Alexandre
Principal Investigator
University of Strasbourg
Research Areas
Chemoinformatics, Artificial Intelligence in Chemistry
Related Website
Contact

varnek atmark unistra.fr

VARNEK, Alexandre Group
Principal Investigator
  • thumbnail image
    VARNEK, Alexandre
Faculty Members
Postdoctoral Fellows

About the Research

Research Theme

In silico design of new molecules, materials and reactions

Keyword

Chemoinformatics, Quantitative Structure-Activity Relationships, Synthesis design, Condensed Graph of Reaction, Chemical Space analysis, Big Data, Artificial Intelligence
Research Outline

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.

For details on MANABIYA course topics, please follow this link. To learn more about MANABIYA in general, please click here.

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

Publications

2019

  • Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules
    DV. Zankov, TI. Madzhidov, A. Rakhimbekova, TR. Gimadiev, RI. Nugmanov, MA. Kazymova, II. Baskin, A. Varnek, J. Chem. Inf. Model., 2019, 59, 4569-4576
    DOI: 10.1021/acs.jcim.9b00722