Smiles2Dock: a large-scale dataset for ML-based docking score prediction using AlphaFold structures

Thomas Le Menestrel, Manuel Rivas Cruz

Published: 23 Sept 2025, Last Modified: 16 Oct 2025AI4D3 2025 PosterEveryoneRevisionsBibTeXCC BY 4.0
Keywords: AlphaFold, P2Rank, molecular docking, Machine Learning, computational chemistry
TL;DR: Docking AlphaFold proteins with Autodock Vina to create a dataset to benchmark ML models for docking score prediction
Submission Number: 3