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Diversity Space

Diversity Space. Lauren Freeman & Dr. Fitzgerald. Summary of Research. Chemical Libraries compare certain similarities and differences between molecules . They are compared by their scaffolds and diversity triangles .

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Diversity Space

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  1. Diversity Space Lauren Freeman & Dr. Fitzgerald

  2. Summary of Research • Chemical Libraries compare certain similarities and differences between molecules. • They are compared by their scaffolds and diversity triangles. • The degree of similarity between libraries is based on the percent overlap of the diversity space boxes they fill.

  3. Diversity Space • Compares libraries, enables scaffold hopping, and allows for surrogate synthesis. • Scaffolds that have a large percentage overlap in Diversity Space could be substituted for one another to define certain features of a scaffold or avoid intellectual property issues; essentially the diversity triangle “hops” to a similar scaffold. • Surrogate synthesis reduces library overlap by choosing a surrogate library that gives the most information about binding accessible to multiple libraries. %Overlapsymm= 100[AB/(A+B-AB)] %OverlapAasymm=100(AB/A) %OverlapBasymm=100(AB/B)

  4. General Process of Research • Build molecules • Run programs • Form matrices • Analyze Coverage Add picture of my symmetric matrix Symmetric Matrix

  5. Picture of asymmetric matrix I & II (may need two slides) Asymmetric I Matrix

  6. Asymmetric II Matrix

  7. Questions • What is the best surrogate library in my set of schemes versus themselves and versus the other year’s libraries? • Were there any “strange” scaffold hopping candidates in my set? • How dissimilar is my set compared to Ibrahim’s (libraries from 2006)?

  8. Surrogate libraries • Asymmetric I Matrix • Ran color count program • Best surrogates: (all libraries: my libraries) • Sch 553-1 w/ 251:22 complete subsets (covers 18% of the total libraries, including mine) • Sch 2662 w/ 158:17 complete subsets • Sch 2346-1 w/ 146:16 complete subsets Add picture of color count results

  9. Scaffold hopping • Symmetric Matrix • Libraries with high overlap • “Strangest” scaffold hops: • Sch 2910 w/ Sch 2485 100% • Sch 2906-2 w/ Sch 89-1 90% • Sch 2662 w/ Sch 2485 81%

  10. Sch 2910 w/ Sch 2485100% Coverage Sch 2910 Sch 2485

  11. Sch 2906-2 w/ Sch 89-190% Coverage Sch 2906-2 Sch 89-1

  12. Sch 2662 w/ Sch 248581% Coverage Sch 2662 Sch 2485

  13. Dissimilarity • Symmetric Matrix • Found average coverage for both mine and Ibrahim’s libraries* • Average similarity: • My Schemes: 8.8% • 2007 Schemes: 5.8% *took out 6 libraries from my set of 70, then used 64 of Ibrahim’s libraries

  14. What next? • Since Fitz only took some libraries from the Chembridge Library set for me to look at, we are interested to see how dissimilar her handpicked set would be to the whole set of libraries. • Solutions to comparing dissimilarity

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