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Database
Preparation

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OMEGA reproduction of a high-quality ligand structure from the PDB with
RMSD < 0.75 Angstrom.

For more detailed information on OMEGA, check out the links below:


 Documentation   >   Evaluate

 

Features

  • Very rapid (1-2 sec/molecule), systematic and rule-based conformer search
  • Converts from 1D or 2D to 3D using distance bounds methods
  • Diverse ensemble selection based on RMS distance and strain energy
  • User-configurable search resolution
  • Automatic superposition of structural features
  • Excellent reproduction of solid-state structures of drug-like molecules
  • Distributed processing via MPI for all supported platforms

References

  1. Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database, P.C.D. Hawkins, A.G. Skillman, G.L. Warren, B.A. Ellingson and M.T. Stahl, J. Chem. Inf. Model., 2010, 50, 572.
  2. Conformer generation with OMEGA: Learning from the dataset and analysis of failures, Hawkins, P.C.D., Nicholls, A.N., J. Chem. Inf. Model., 2012, 52, 2919.
  3. Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding, E. Perola and P.S. Charifson. J. Med. Chem. 2004, 47, 2499-2510.
  4. Comparison of Conformational Analysis Techniques to Generate Pharmacophore Hypotheses Using Catalyst, R. Kristam, V.J. Gillet, R.A. Lewis and D. Thorner. J. Chem. Inf. Model. 2005, 45, 461-476.