1. UGM 2007 Miklós Vargyas*, Judit Vaskó-Szedlár Whats new in LibraryMCS

2. UGM 2007 Talk Overview Introduction to LibraryMCS –Concepts, motivation –Main features –GUI 2006 Roadmap accomplishment New features in detail –Performance –Iterative clustering –Additive clustering Current roadmap and wishlist

3. UGM 2007 Introduction – Concept of MCS Maximum Common Substructure Looks simple, yet hard to compute!

4. UGM 2007 Introduction – Motivations MCS based clustering –More intuitive than similarity based –Closer to chemists golden standard Initial requirements –Focused set analysis screens: 2000 – 10000 structures lead optimization: 3000 – 5000 structures –Should be hierarchical (outliers) –Ultimate goal: cluster 5000 compounds in 5 seconds Further application areas –Library profiling –Compound acquisition

5. UGM 2007 Introduction – Main features MCS based hierarchical clustering Flexible search options No theoretical size limitation Fast operation Filtering by chemical properties Cluster statistics Hierarchy browser

6. UGM 2007 GUI – Dendogram view Interactive navigation, selection Zoom & move

7. UGM 2007 GUI – Molecule view

8. UGM 2007 GUI – SAR-table Cluster statistics, structure filtering by properties

9. UGM 2007 GUI – R-table

10. UGM 2007 2006 Roadmap accomplishment...

11. UGM 2007 Preserving rings

12. UGM 2007 Iterative clustering Outliers –Singletons –Large blobby clusters Aim –Minimise number of singletons –Maintain high quality

13. UGM 2007 Additive clustering Corporate database Pre-clustering, stored new set registration Cluster diversity enrichment

14. UGM 2007 Performance Depends on various factors –average structure size –diversity –minimal required MCS size –atom/bond constraints

15. UGM 2007 Performance Scales linearly

16. UGM 2007 Performance Maximum speed achieved:1 000 structures/s Memory requirements –scalable –50 000 structures occupy <100MB

17. UGM 2007 In the pipeline Multi-stage clustering Additive clustering Disconnected MCS (Maximum Overlapping Set) Enhanced R-group decomposition Markush export Further clustering criteria –Ring count Performance tuning –Easier memory control of memory usage

18. UGM 2007 Current roadmap and wishlist Simpler table view IJC integration Multi-cluster members Clustering million compound libraries Integrate Chemical Terms Stereo care MCS

19. UGM 2007 Acknowledgements Co-workers –Péter Vadász –Judit Vaskó-Szedlár Ideas –Ferenc Csizmadia, Szabolcs Csepregi, Ákos Papp, György Pirok Partners, early adaptors