Cédric Bouysset
Enthusiastic cheminformatics researcher with a passion for developing reliable and user-friendly software for drug design. Possesses a strong foundation in computational chemistry coupled with advanced skills in software development and engineering, and experience in AI-driven design. Committed to accelerating and automating drug discovery through innovative research and collaboration.
Experience
Cheminformatics Research Scientist
- Implementing cheminformatics algorithms: filtering, scoring, clustering, compound selection, chemical space visualisation
- Maintaining critical software for our drug design platform
- Project support for cheminformatics and data science tasks
Google Summer of Code Mentor
Co-mentoring two students in projects related to MDAnalysis and cheminformatics packages (RDKit and OpenBabel).
Web Developer
Volunteer work for the design and maintenance of the consortium webpage
Google Summer of Code participant
Developed a new Python module for the MDAnalysis package:
- Conversion between MDAnalysis atom groups and RDKit molecules
- Designed an algorithm to infer bond orders and charges from a topology with explicit hydrogens
- Leverage RDKit functionalities (SMARTS queries, molecular descriptors calculations... etc.) directly from MDAnalysis
Technician
Developped ChemFlow, a series of computational chemistry workflows:
- designed to automatize and simplify the drug discovery pipeline and scoring function benchmarking
- including extensive data analysis and reporting tools for rapid decision making
- adapted to work locally or on compute clusters
Projects
ProLIF
Author and maintainer
Honours & Awards
- February 2022 - Best PhD Thesis Award - 12th edition of GIRACT's European PhD in Flavor Research Awards
- December 2019 - Laureate of the Université Côte D'Azur Excellence award
- November 2019 - Best Oral Communication Award - 9th meeting of the French Chemoinformatics Society
- September 2019 - Laureate of The Gen Foundation grant awarded to students and researchers in natural sciences
- July 2019 - Travel grant for my participation at the XXIX ECRO Meeting in Trieste, Italy
- March 2019 - First prize of the best poster during the 'Complex Days' organized by The Complex Systems Academy of Excellence
- December 2018 - Laureate of the 9th European PhD in Flavor Research Bursaries for first year students by Giract
- October 2018 - PhD fellowship by the French Ministry of Higher Education and Research
Education
PhD Student and Teaching Assistant
Affiliation: ChemoSim Lab, Institut de Chimie de Nice, UMR 7272, Université Côte d'Azur, France
Molecular basis of chemosensory perception
Molecular modeling, cheminformatics, machine-learning, data science, chemosensory GPCRs, software and web development
Internship
Development of QSAR models for the prediction of gustative and olfactive properties
MSc in Chemoinformatics
Diploma received with honors
Internship
Calculation of binding affinities of ligand-receptor complexes from MD simulations, using the MM/PBSA approach
Internship
Construction of 3D models of bitter taste receptors using homology modeling and MSA
BSc in Chemistry
First cycle of medical studies
Scientific Baccalaureate
Publications
First-author publications
5. Functional Molecular Switches of Mammalian G Protein-Coupled Bitter-Taste Receptors
4. ProLIF: a library to encode molecular interactions as fingerprints
3. Reverse chemical ecology in a moth: machine learning on odorant receptors identifies new behaviorally active agonists
2. Novel scaffold of natural compound eliciting sweet taste revealed by machine learning
1. Machine learning decodes chemical features to identify novel agonists of a moth odorant receptor
Other publications
5. ChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies
4. MDAnalysis 2.0 and beyond: fast and interoperable, community driven simulation analysis
3. Recent smell loss is the best predictor of COVID-19 among individuals with recent respiratory symptoms
2. More Than Smell—COVID-19 Is Associated With Severe Impairment of Smell, Taste, and Chemesthesis
1. Metal ions activate the human taste receptor TAS2R7
Presentations
10th RDKit UGM
ECRO XXXI meeting
International Symposium on Olfaction and Taste
9th meeting of the French Chemoinformatics Society
GDR-O3 2019 annual meeting
ECRO XXIX meeting
International Perfume Museum project
Lecture given to middle school students
2nd UCA Complex Days meeting
Skills
Teaching
For first year bachelor students (L1)
Chemical Senses
Microscopic structure of matter
Structure and representation of molecules
For second year bachelor students (L2)
Chemistry of Solutions
Molecular structure and macroscopic properties
Interests
Video-games, electric bass, snowboard, badminton. I also develop and contribute to open-source computational chemistry tools such as mols2grid, ProLIF, or MDAnalysis.