Computed binding free energies for ligand series ranking
- True free energies calculated – entropy matters!
- Fully flexible ligand and protein
- Handles diverse ligands with ease
- Efficient and effective conformational search
- Fast accurate solvation
- Find all significant binding modes not just one
- Understand your system through detailed energy decomposition and analysis
- Easily access the power of the cloud
- Fast multi-CPU and multi-GPU calculations
- Multiple energy models
- Flexible licensing for both commercial and academic use cases
True free energies calculated
- Free energy provides more accurate protein-ligand affinity prediction
- Includes configurational and conformational entropy
- Accounts for anharmonic effects
Flexible ligand and protein
- Fully mobile receptor region essential for accurate pose and affinity prediction
- Protein backbone fully flexible as well as side chain
- User can select regions to be mobile or fixed as required
Handles diverse ligand sets
- Unlike FEP methods arbitrary changes can easily be made to ligand functional groups
- Can efficiently use system information if available e.g. pose
- However can determine pose with no prior knowledge if required
Highly efficient conformational searching
- Conformational search engine efficiently and reliably finds low energy minima of large systems
- Novel distort-minimize algorithms
- Uses distortions along linear combinations of torsional modes
- In addition rigid body rotation-translation searching
Fast accurate solvation
- Poisson-Boltzmann Surface Area (PBSA) corrected potential energies
- Easily include explicit water molecules in the binding site when required
Energy decomposition for binding affinity analysis
- Can determine favorable and unfavorable free energy contributions to the binding affinity of functional groups
- Helps guide ligand design decisions in lead optimization efforts
CloudVM2
Access the power of the Cloud
- Ported to Amazon Web Services cloud platform and Google Cloud Platform
- Easy to use graphical interface to submit VM2 calculations
- Fast turnaround – calculate affinities for a whole protein-ligand series concurrently
