Cédric Bouysset
@cedric.bouysset.net
Cheminformatics, Open-source software, Machine-learning 🤖 Developer of ProLIF and mols2grid 🐱💻 Bass and video games 🎸🎮 Oxford, UK
"Celebrities turning 40 this week"
July 18, 2025 at 12:40 PM
"Celebrities turning 40 this week"
- Our study shows that classical docking algorithms, when benchmarked with proper structure preparation, generally outperform current machine learning-based methods in recovering interactions.
May 21, 2025 at 5:54 PM
- Our study shows that classical docking algorithms, when benchmarked with proper structure preparation, generally outperform current machine learning-based methods in recovering interactions.
We explore a critical aspect often overlooked in recent protein-ligand pose prediction benchmarks: the accurate recapitulation of protein-ligand interactions. While low RMSD and physical plausibility are important, they don’t tell the whole story.
May 21, 2025 at 5:54 PM
We explore a critical aspect often overlooked in recent protein-ligand pose prediction benchmarks: the accurate recapitulation of protein-ligand interactions. While low RMSD and physical plausibility are important, they don’t tell the whole story.
It's annoying that the `declare` command doesn't work like `set` in csh which allows `set var = value`, but with a little bit of dubious trickery:
June 18, 2024 at 10:50 PM
It's annoying that the `declare` command doesn't work like `set` in csh which allows `set var = value`, but with a little bit of dubious trickery: