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Strasbourg Summer School in Chemoinformatics – 2024

University of Strasbourg, 24 – 28 June 2024

9th Edition of the CS3 – 2024

We are happy to announce the 9th Strasbourg Summer School in Chemoinformatics (CS3-2024) to be held in Strasbourg, France from June 24th to June 28th 2024.

CS3-2024 is a unique school mixing students, young and experienced scientists.

Registration is closed. Please check the CS3 website for more information.

The program includes plenary lectures, poster session, oral presentations and hands-on tutorials. It covers the following topics :

• Artificial Intelligence in chemistry
• Big Data analysis and visualization
• Chemical Reactions mining
• New trends in QSAR modeling
• Materials informatics
• In silico pharmacology

Among invited speakers, it is our pleasure to acknowledge the participation of many world-class scientists :

• J. Bajorath (Univ. Bonn, Germany)
• T. Langer (Univ. Vienna, Austria)
• G. Schneider (ETH, Zürich, Switzerland)
• A. Cherkasov (Univ. British Columbia, Canada)
• A. Tropsha (Univ. North Carolina, Chappel Hill, USA)
• M. Rarey (Univ. Hamburg, Germany)
• K. Funatsu (NAIST, Japan)
• S. Maeda (Hokkaido Univ., Japan)
• J. Medina-Franco (Univ. Mexico)
• H. Senderowitz (Univ. Bar Ilan, Israel)
• C. Coley (MTI, USA)
• L. Cronin  (Glasgow Univ., UK).
• O. Isayev (Carnegie Mellon Univ., USA)
• D. Rognan (Univ. Strasbourg, France)

Herman Skolnik Award attributed to Prof. Alexandre Varnek

The American Chemical Society Division of Chemical Information is pleased to announce that Prof. Alexandre Varnek has been selected to receive the 2024 Herman Skolnik Award for his contributions to the development of chemoinformatics education & training and his contributions to methodologies for molecular representations and modeling of small molecules & reactions.

Prof. Varnek has been highly committed to education and training. He founded the Chemoinformatics Master Program at the University of Strasbourg and extended this program through student exchange initiatives leading to a joint international Master Program In Silico Drug Design, in partnership with Paris-Cité and the University of Milan, and then to theEuropean Erasmus Mundus project “ChemoinformaticsPlus” involving universities of Strasbourg, Kyiv, Ljubljana, Milan, Lisbon, Paris and Bar-Ilan. In addition, he continues to organize the International Strasbourg Summer School in Chemoinformatics that attracts leading investigators in the field and fosters international collaborations. He was involved in establishing the EU-funded BIGCHEM training network further emphasizes his dedication to education. More globally, he has also been invited to build new chemoinformatics laboratories and research units at the Federal University of Kazan, Russia, and Hokkaido University, Japan, and continues to be closely involved in those research programs.

In parallel to his work on pedagogy, Prof. Varnek research has a wide variety of topics in QSAR modeling of molecules and reactions. These include the introduction of the ISIDA fragment descriptors, which have proven instrumental in inductive and transductive learning and extensions to conventional QSAR that allow us to model complex systems, such as non-additive mixtures and chemical reactions His work on the Condensed Graph of Reaction (CGR) formalism is a key contribution to the representation of chemical reactions. The CGR-based descriptors have been instrumental in modeling chemical transformations. Prof. Varnek has pioneered the use of Generative Topographic Mapping (GTM) for both the visualization and modeling of chemical and biological property spaces.

Beyond academics, Prof. Varnek has served the scientific community by co-founding the French Chemoinformatics Society and was appointed by CNRS to direct the the French National Research Network in Chemoinformatics (GDR Chemoinformatique).

In summary, this award recognizes Prof. Varnek as a pioneer in chemoinformatics, contributing key methodological advances in the representation and modeling of chemical structures, and developing curricula and training programs, at the national and international levels that have led to the creation of scientific networks that foster communication, knowledge exchange and partnerships that contribute to further advancing the field.

Read the article in Unistra's magazine "Savoirs".

Publication of fast and robust predictive models using tunable 2D fragment descriptors by the List–Varnek Collaboration at the Institute of Chemical Reaction Design and Discovery (ICReDD)

The List-Varnek collaboration was created by the List and Varnek groups at the Institute of Chemical Reaction Design and Discovery (ICReDD), Hokkaido University (Japan), Max-Planck-Institut für Kohlenforschung (Germany), and University of Strasbourg (France).

We recently published an article on fast and robust predictive models using tunable 2D fragment descriptors, particularly suited for asymmetric catalysis. From training data with only moderate selectivities, highly enantioselective catalysts were predicted and validated, enabling a catalytic asymmetric construction of 2,2-disubstituted tetrahydropyrans.

“Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors”, N. Tsuji, P. Sidorov, C. Zhu, Y. Nagata, T. Gimadiev, A. Varnek, B. List, Angew. Chem. Int. Ed. 2023, e202218659.

Best paper award

Our conference paper “NPNavigator : a New Look at the Natural Products Chemical Space” has received the best paper award of the 1st International Electronic Conference on Molecular Sciences : Druggable Targets of Emerging Infectious Diseases session Natural Products and Synthetic Derivatives in Anti-Infective Drug Design. This paper describes NP Navigator - a new web tool useful in natural products (NP) research. It allows users to visualize and conveniently browse through hundreds of thousands of known NPs and NP-like commercially available compounds, to analyze various physicochemical properties and biological activities of those compounds and search for analogues of compound of interest. The tool is freely available at https://chematlas.chimie.unistra.fr/. Detailed information about NP Navigator is reported in Zabolotna et all (DOI : 10.1002/minf.202100068)

This study was carried out in collaboration with Dr. Peter Ertl (Novartis Institute for Biomedical Research, Basel).

Cartography of the chemical space in Unistra's magazine "Savoirs"

The special issue of October 2019 of the Unistra magazine "Savoirs" is dedicated to Artificial Intelligence.

Our team presents the Cartography of the chemical space on page 10.

Download the October 2019 issue of "Savoirs" here.

Our article is one of the top downloaded!

We are pleased to announce that our article, Mapping of the Available Chemical Space versus the Chemical Universe of Lead-Like Compounds, published in ChemMedChem, is one of the journal's top downloaded recent papers! Amongst articles published between January 2017 and December 2018, this paper received some of the most downloads in the 12 months following online publication.

SFCi's award "best thesis of 2017"

The best thesis of 2017 prize, given by the SFCi (Société française de chémoinformatique) has been awarded to Dr. Héléna Alexandra Gaspar for her thesis "Cartographie de l’espace chimique" (cartography of chemical space), conducted in the Laboratory of Chemoinformatics in Strasbourg UMR7140 CNRS under the supervision of Pr. Alexandre Varnek and obtained the 29th of september 2015.

See the article on the SFCi website

Chemoinformatics in France

The special issue of Molecular Informatics dedicated to Chemoinformatics in France is out (Volume 36, Issue 10) !

http://onlinelibrary.wiley.com/doi/10.1002/minf.v36.10/issuetoc
http://onlinelibrary.wiley.com/doi/10.1002/minf.201781031/full

Tutorials in chemoinformatics book

The new book Tutorials in chemoinformatics is out. This book features 30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets.

Please follow this link for more informations.

Editor's choice best paper award

Our paper Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules has won “Molecular Informatics Best Paper Award” of 2016 !

Please follow this link for an access to the paper.