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

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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

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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

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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

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Multiple energy models

  • All common molecular mechanics force fields supported
  • Current work to interface with QM potentials for small molecules (host-guest systems)

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VM2
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VConf
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VCharge
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VFilter
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VDisplay