Gilles Marcou

Centre National de la Recherche Scientifique — France

Computer Science · Physical Sciences

36h-index5.4kcitations223works6.02yr avg
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Research Topics

Computational Drug Discovery Methods(125), Analytical Chemistry and Chromatography(31), Machine Learning in Materials Science(30), Metabolomics and Mass Spectrometry Studies(25), Microbial Natural Products and Biosynthesis(18)

Publications223 total

Machine Learning-Based Thermodynamic Modeling of Acid Gas Absorption in Aqueous Methyldiethanolamine and Aqueous Piperazine
The Journal of Physical Chemistry B·2025
Machine learning based thermodynamic modelling of acid gas absorption in aqueous MDEA and aqueous Piperazine
2025
What Works, What Doesn’t, and Why? An Industrial Perspective on Absorption Modeling
Journal of Medicinal Chemistry·2025· 1 cited
Spherical GTM: A New Proposition for Visualization of Chemical Data
Molecular Informatics·2025Open Access
Higher education in chemoinformatics: achievements and challenges
Journal of Cheminformatics·2025· 2 citedOpen Access
Harnessing Medicinal Chemical Intuition from Collective Intelligence
Journal of Medicinal Chemistry·2025· 2 citedOpen Access
Generative Topographic Mapping of Chemical Space in De Novo Design
2024
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization
Molecular Informatics·2024· 28 citedOpen Access
Design of highly potent anti-biofilm, antimicrobial peptides using explainable artificial intelligence
2024· 1 citedOpen Access
Assessment of the concomitant action of XBD173 and interferon β in a mouse model of multiple sclerosis using infrared marker bands
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy·2024Open Access
The freedom space – a new set of commercially available molecules for hit discovery
Molecular Informatics·2024· 6 citedOpen Access
From High Dimensions to Human Comprehension: Exploring Dimensionality Reduction for Chemical Space Visualization
2024· 4 citedOpen Access
Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling
Journal of Cheminformatics·2024Open Access
Harnessing Medicinal Chemical Intuition from Collective Intelligence
Research Square (Research Square)·2024· 1 citedOpen Access
Harnessing Medicinal Chemical Intuition from Collective Intelligence
2024· 2 citedOpen Access
Benchmarking of BMDC assay and related QSAR study for identifying sensitizing chemicals
Regulatory Toxicology and Pharmacology·2024· 3 cited
Will we ever be able to accurately predict solubility?
Scientific Data·2024· 40 citedOpen Access
Predicting <i>S. aureus</i> antimicrobial resistance with interpretable genomic space maps
Molecular Informatics·2024· 6 citedOpen Access
An update of skin permeability data based on a systematic review of recent research
Scientific Data·2024· 33 citedOpen Access
An affordable, programmable and interactive continuous flow Photoreactor setup for undergraduate organic synthetic teaching labs
Journal of Flow Chemistry·2024· 3 citedOpen Access
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Frequent Co-authors

Alexandre Varnek(43), Dragos Horvath(36), Igor I. Baskin(10), Igor V. Tetko(7), Héléna A. Gaspar(6), Roberto Todeschini(5), Denis Fourches(5), Eugene Muratov(5), Filippo Lunghini(5), Yuliana Zabolotna(5), Didier Rognan(4), Todd M. Martin(4), Alexander Tropsha(4), Pavel Sidorov(4), Anil Kumar Pandey(3), Valery Tkachenko(3), Olga Klimchuk(3), Philippe Vayer(3), Vitaly P. Solov’ev(3), Kamel Mansouri(3)