Area of research
Computational Theory and Mathematics · Spectroscopy
Research interest
Research interests include Computational Drug Discovery Methods, Analytical Chemistry and Chromatography, Machine Learning in Materials Science, and Metabolomics and Mass Spectrometry Studies.
Current Insights on Skin Permeability Data and Quantitative Structure-Property Relationship Modeling.
Machine Learning-Based Thermodynamic Modeling of Acid Gas Absorption in Aqueous Methyldiethanolamine and Aqueous Piperazine.
Design of Highly Potent Antibiofilm, Antimicrobial Peptides Using Explainable Artificial Intelligence.
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization.
What Works, What Doesn't, and Why? An Industrial Perspective on Absorption Modeling.
Spherical GTM: A New Proposition for Visualization of Chemical Data.
Harnessing Medicinal Chemical Intuition from Collective Intelligence.
Will we ever be able to accurately predict solubility?
An update of skin permeability data based on a systematic review of recent research.
A community effort in SARS-CoV-2 drug discovery.
Predicting S. aureus antimicrobial resistance with interpretable genomic space maps.
The freedom space - a new set of commercially available molecules for hit discovery.
An affordable, programmable and interactive continuous flow Photoreactor setup for undergraduate organic synthetic teaching labs
Kinetic solubility: Experimental and machine-learning modeling perspectives.
Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling.
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design.
Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case.
Meta-GTM: Visualization and Analysis of the Chemical Library Space.
French dispatch: GTM-based analysis of the Chimiothèque Nationale Chemical Space.
Predicting S. aureus antimicrobial resistance with interpretable genomic space maps
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry.
SynthI: A New Open-Source Tool for Synthon-Based Library Design.
Computational screening methodology identifies effective solvents for CO<sub>2</sub> capture.
Exploration of the Chemical Space of DNA-encoded Libraries.
Comprehensive analysis of commercial fragment libraries.
Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery.
Rapid Discrimination of Neuromyelitis Optica Spectrum Disorder and Multiple Sclerosis Using Machine Learning on Infrared Spectra of Sera.
HIV-1 drug resistance profiling using amino acid sequence space cartography.
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder.
Molecular Similarity Perception Based on Machine-Learning Models.