This document summarizes improvements to ChemAxon's Maximum Common Substructure (MCS) search module. The new module has improved accuracy and run time, reduced memory usage, and reduced fragmentation compared to previous versions. Extensive tests show major improvements in these areas, including faster running times (e.g. from 20 minutes to 2.5 seconds on difficult structures), fewer fragments identified, and identification of more common bonds. Examples are provided to illustrate the improvements.
6. Maximum Common Substructure
• Many applications
‐ Similarity Search
‐ Clustering
‐ Reaction mapping
‐ Molecule alignment
• A complex problem
‐ Solution often approximated
8. The new MCS module
• Improved accuracy and run time
• Reduced memory usage
• Reduced fragmentation
• Many features
‐ Connected/disconnected
‐ Generic atom/bond handling
‐ Multiple results
‐ Ring matching (JChem 6.1)
23. Summary
We have substantially improved our MCS solution
based on feedback from the previous versions
Acknowledgements:
Thank you for your
kind attention!
• JChem Base team
• Péter Kovács
• Miklós Vargyas