’ In this article, we explore boltz-2 for predicting molecular binding affinity on DigitalOcean.’

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Boltz-2 is an open-source AI model from MIT that predicts 3D molecular structures and binding affinity for drug discovery. It handles diverse biomolecular systems including protein-ligand complexes, DNA/RNA, and small molecules. The model approaches the accuracy of gold-standard Free-Energy Perturbation methods while being computationally efficient enough for large-scale virtual screening. Boltz-2 incorporates physics-based potentials through Boltz-steering to improve physical plausibility. The tutorial demonstrates setting up Boltz-2 on DigitalOcean GPU Droplets, running predictions using YAML configuration files, and interpreting the output structures and confidence scores.

Predicting Molecular Binding Affinity with Boltz-2