Molchanica

A visual tool for structural biology and drug design

Load from PDB, PubChem, ChEBI, and other databases. Run MD and quantum chemistry in the GUI, view electron density, and edit molecules.

Computer-assisted drug design

Perform virtual screening using pharmacophores. Compute ADME and toxicity of any molecule using machine learning. Align molecules, and perform structure and sequence prediction.

Compatible

Supports a variety of standard formats for molecules, electron density measurements, MD trajectories/config, and more.

Broad functionality

Molchanica uses a powerful visualization and camera system that lets you explore molecular systems without friction. Freely navigate your view throughout the system. Edit molecules in 3D with interactive molecular dynamics. See the documentation for a complete list of functionality.

Integrations

• ORCA for quantum chemistry.
• GROMACS for MD.
• AlphaFold3, Chai-1, Boltz-2, and OpenDDE for structure prediction.
• ProteinMPNN, LigandMPNN and IgDesign for sequence prediction.