Presentation on theme: "UGM 2007 Miklós Vargyas*, Judit Vaskó-Szedlár Whats new in LibraryMCS."— Presentation transcript:
UGM 2007 Miklós Vargyas*, Judit Vaskó-Szedlár Whats new in LibraryMCS
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
UGM 2007 Introduction – Concept of MCS Maximum Common Substructure Looks simple, yet hard to compute!
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
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