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Alexandre Varnek

Alexandre Varnek

D-Index & Metrics

Chemistry

D-Index
50
Citations
13342
World Ranking
14232
National Ranking
590

Overview

Alexandre Varnek is affiliated with the University of Strasbourg in France. Their research spans multiple areas within computational science and molecular biology, focusing extensively on computational drug discovery and machine learning applications in materials science.

Their work covers diverse topics including:

  • Computational Drug Discovery Methods
  • Machine Learning in Materials Science
  • Analytical Chemistry and Chromatography
  • Microbial Natural Products and Biosynthesis
  • Chemical Synthesis and Analysis
  • Metabolomics and Mass Spectrometry Studies
  • Protein Structure and Dynamics

In terms of disciplinary focus, Varnek's main fields of study are:

  • Computer Science
  • Biochemistry, Genetics and Molecular Biology

Their subfields of study illuminate specific scientific interests:

  • Computational Theory and Mathematics
  • Molecular Biology
  • Materials Chemistry
  • Spectroscopy
  • Biomedical Engineering

Frequent publication venues for Varnek include:

  • Molecular Informatics
  • Journal of Chemical Information and Modeling
  • Zenodo (CERN European Organization for Nuclear Research)
  • SAR and QSAR in Environmental Research
  • UNC Libraries

Recent papers authored or coauthored by Varnek are:

  • "QSAR without borders," 2020, Chemical Society Reviews
  • "Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR," 2023, Nature Reviews Drug Discovery
  • "A critical overview of computational approaches employed for COVID-19 drug discovery," 2021, Chemical Society Reviews
  • "CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity," 2020, Environmental Health Perspectives
  • "CATMoS: Collaborative Acute Toxicity Modeling Suite," 2021, Environmental Health Perspectives

Frequent collaborators in Varnek's publications are:

  • Gilles Marcou
  • Dragos Horvath
  • Timur Madzhidov
  • Igor I. Baskin
  • Alexander Tropsha

Varnek has contributed to book publications through the Institute of Biomedical Chemistry, Moscow, Russia eBooks, including:

  • "Abstracts of XXVII Symposium 'Bioinformatics and Computer-Aided Drug Discovery'," 2021
  • "PROCEEDINGS BOOK OF THE XXVIII SYMPOSIUM 'BIOINFORMATICS AND COMPUTER-AIDED DRUG DISCOVERY', MOSCOW, 2022"

Best Publications

  • QSAR Modeling: Where have you been? Where are you going to?

    Artem Cherkasov;Eugene N. Muratov;Eugene N. Muratov;Denis Fourches;Alexandre Varnek

  • QSAR without borders

    Eugene N. Muratov;Eugene N. Muratov;Jürgen Bajorath;Robert P. Sheridan;Igor V. Tetko

  • Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

    Iurii Sushko;Sergii Novotarskyi;Robert Körner;Anil Kumar Pandey

  • Estimation of the size of drug-like chemical space based on GDB-17 data

    Pavel G. Polishchuk;Timur I. Madzhidov;Alexandre Varnek

  • Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection

    Igor V. Tetko;Iurii Sushko;Anil Kumar Pandey;Hao Zhu

  • CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

    Kamel Mansouri;Ahmed Abdelaziz;Aleksandra Rybacka;Alessandra Roncaglioni

  • Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

    Hao Zhu;Alexander Tropsha;Denis Fourches;Alexandre Varnek

  • Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set.

    Iurii Sushko;Sergii Novotarskyi;Robert Körner;Anil Kumar Pandey

  • Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

    Alexandre Varnek;Denis Fourches;Frank Hoonakker;Vitaly P. Solov'ev

  • Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?

    Unknown

  • ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

    Alexandre Varnek;Denis Fourches;Dragos Horvath;Olga Klimchuk

  • CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity.

    Kamel Mansouri;Nicole Kleinstreuer;Ahmed M. Abdelaziz;Domenico Alberga

  • Chemoinformatics approaches to virtual screening

    Alexandre Varnek;Alex Tropsha

  • A critical overview of computational approaches employed for COVID-19 drug discovery.

    Eugene N Muratov;Rommie Amaro;Carolina H Andrade;Nathan Brown

  • Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points?

    Alexandre Varnek;Natalia Kireeva;Igor V. Tetko;Igor I. Baskin

  • De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping

    Boris Sattarov;Igor I. Baskin;Dragos Horvath;Gilles Marcou

  • ISIDA Property‐Labelled Fragment Descriptors

    Fiorella Ruggiu;Gilles Marcou;Alexandre Varnek;Dragos Horvath

  • Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison.

    N. Kireeva;I. I. Baskin;I. I. Baskin;H. A. Gaspar;D. Horvath

  • Chemoinformatics as a Theoretical Chemistry Discipline

    Unknown

  • Correlation of blood–brain penetration using structural descriptors

    Alan R. Katritzky;Minati Kuanar;Svetoslav Slavov;Svetoslav Slavov;Dimitar A. Dobchev;Dimitar A. Dobchev

  • Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge.

    Héléna A. Gaspar;Igor I. Baskin;Igor I. Baskin;Igor I. Baskin;Gilles Marcou;Dragos Horvath

  • Molecular dynamics study of p-tert-butylcalix[4]arenetetraamide and its complexes with neutral and cationic guests. Influence of solvation on structures and stabilities

    P. Guilbaud;A. Varnek;G. Wipff

  • Quantitative structure-property relationship modeling of beta-cyclodextrin complexation free energies.

    Alan R. Katritzky;Dan C. Fara;Hongfang Yang;Mati Karelson

  • A fast and Space‐efficient boundary element method for computing electrostatic and hydration effects in large molecules

    Randy J. Zauhar;Alexander Varnek

  • Modeling of ion complexation and extraction using substructural molecular fragments

    Vitaly P. Solov'ev;Alexandre Varnek;Georges Wipff

  • New organophosphorus calix[4]arene ionophores for trivalent lanthanide and actinide cations

    L Atamas;O Klimchuk;V Rudzevich;V Pirozhenko

  • Combinatorial QSAR Modeling of Chemical Toxicants Tested Against Tetrahymena pyriformis.

    Hao Zhu;Alexander Tropsha;Denis Fourches;Alexandre Varnek

Frequent Co-Authors

Dragos Horvath
Dragos Horvath University of Strasbourg
Georges Wipff
Georges Wipff Centre national de la recherche scientifique, CNRS
Denis Fourches
Denis Fourches North Carolina State University
Igor V. Tetko
Igor V. Tetko Helmholtz Zentrum München
Alexander Tropsha
Alexander Tropsha University of North Carolina at Chapel Hill
Eugene N. Muratov
Eugene N. Muratov University of North Carolina at Chapel Hill
Jürgen Bajorath
Jürgen Bajorath University of Bonn
Alan R. Katritzky
Alan R. Katritzky University of Florida
Roberto Todeschini
Roberto Todeschini University of Milano-Bicocca
David A. Winkler
David A. Winkler La Trobe University

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