Small Molecule Discovery and Design
Simulate and analyze your compounds to discover and optimize leads
Assess Binding
Compute protein-
- Dock compounds to known binding sites, or identify binding sites computationally
- All-Atom structure prediction for protein-small molecule co-folding
Molecular dynamics
Physics-based simulation to predict properties for your system
- Simple interface to molecular protein-ligand dynamics
- Absolute and relative free energy calculations for hundreds of compounds
- Compute binding affinity between ligands and protein targets using Relative and Absolute Binding Free Energies
Generate
De novo compounds from your existing data
- Design synthesizable compound starting from a library
- Given a binding pocket structure, generate new small molecule binders
- Decorate scaffolds for in silico library creation
SAR Analysis
Structure-activity relationship analysis with Free Wilson
- Find promising combinations of substituents that haven’t been synthesized
- Score substituent combinations
