Raphaël Bourgeas

AXIS: A Lab-in-the-Loop Machine Learning approach for generalized detection of macromolecular crystals.

AXIS automates crystal detection in macromolecular crystallography using AI and Lab-In-The-Loop learning, achieving expert-level performance and enabling high-throughput applications.

It is Not Always Crystal Clear: In-Pocket Analysis for Understanding Binding Site Microenvironment Properties

The paper introduces In-Pocket, a computational method that validates and improves the chemical accuracy of protein-ligand binding interfaces using quantum mechanics and experimental data.

SWOTein: A structure-based approach to predict stability Strengths and Weaknesses of prOTEINs

SWOTein predicts stability strengths and weaknesses in proteins using statistical energy functions, showing agreement with experimental data and identifying functional regions.

High-quality thermodynamic data on the stability changes of proteins upon single-site mutations

The paper curates a dataset of experimental thermodynamic data on protein stability changes due to single-site mutations for training and benchmarking in silico prediction methods.

Predicting protein thermal stability changes upon point mutations using statistical potentials: Introducing HoTMuSiC

The paper introduces a computational tool to predict changes in protein thermal stability from mutations, achieving high accuracy with a root mean square deviation of 2.9°C.