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Crystallography

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Multiple solutions are generated and ranked.

 

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Interactive 3D molecular editing in context of electron density.

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


 Documentation   >   Evaluate

Features

  • Graphical query editing including the ability to easily modify the similarity force-field as well as add and remove chemical constraints such as those known to be critical to the SAR under development
  • Graphical interface to facilitate physical property analysis and real-time property filtering of millions of potential molecules
  • Integrated estimation of synthetic accessibility
  • Construction and assessment of new molecule series in a protein active-site
  • Hierarchical organization of the hitlist of analog molecules along with a new graphical interface designed specifically to explore and edit the hitlists
  • Database of over 4 million medicinally relevant fragments provided and utilities to aid users in augmenting this database with novel fragments from their corporate collections
  • Tools for modelers and chemists to communicate their ideas and preferences including favorite molecules list management, molecular annotation, view bookmarking and hitlist subsetting

References

1. Comparison of Shape-Matching and Docking as Virtual Screening Tools Hawkins, P.C.D., Skillman, A.G., Nicholls, A., J. Med. Chem., 2007, 50, 74.

2. Assessment of Scaffold Hopping Efficiency by Use of Molecular Interaction Fingerprints Venhorst, J., Nunez, S., Terpstra, J.W., Kruse, C.G., J. Med. Chem., 2008, 51, 3222.