News
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.
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.
