Open-source cheminformatics software for molecule manipulation, descriptor calculation, and fingerprint generation.

Prepare small molecule ligands for docking simulations by correcting structures and generating 3D conformers.

Prepare PDB receptor structures for docking — smart chain selection, solvent cleanup, metal ion preservation, and pH 7.4 protonation.

Deep learning-based molecular docking for virtual screening of large compound libraries against protein targets.

Latest iteration of diffusion-based docking for blind docking with high accuracy and improved sampling efficiency.

Predict ADMET properties swiftly and accurately using BioDeck.

Refine poses and scores of docked ligands using CNN scoring functions for precise binding affinity prediction.

Simulate the physical movements of atoms and molecules over time to understand complex biological systems.

Calculate the free energy of binding for protein-ligand complexes using molecular mechanics and generalized Born surface area continuum solvation.

Design novel protein structures, binders, and scaffolds using the deep learning model from RosettaCommons.

Generate high-quality sequence designs for given protein backbones with thermodynamic stability.