From structure prediction and docking to activity prediction and compound generation, pick the workflow that fits your research and run it.
Predict a complex's 3D structure and binding affinity with Boltz-2
Give protein sequences and, optionally, a ligand, DNA or RNA, and Boltz-2 predicts how they fold and fit together.
Dock a compound library to find hit candidates
Give a protein structure and a list of compounds, and each compound is docked into the pocket and scored.
Target-specific activity prediction with a fine-tuned Boltz-2
Predict how active your compounds are against one target.
Docking-based activity prediction you can read feature by feature
Predict how active your compounds are against one target with a QSAR model built on docking.
Keep the core that works and regrow the rest
Pick the part of a compound you want to keep, and a generative model proposes a new fragment for every position you cut away.
