Bioisosteres & Validation

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ET & Color AUCs 1 0.95 0.9 0.85 0.8 0.75 AtCt Lommerse Total R1 R2 R3 Combo ET Combo CUP VIII, Santa Fe, Feb 2007
Scaled color vs Tanimoto color 2.0 •Ken Brameld 2.0 1.87 CUP VIII, Santa Fe, Feb 2007
Page 1 and 2: Bioisosteres & Validation Geoff Ski
Page 3 and 4: The attraction “structurally rela
Page 5 and 6: Bioisostere Method: Overlay Paul Wa
Page 7 and 8: Bioisostere Method: Color Paul Wats
Page 9 and 10: Goal of exercise • Show that this
Page 11 and 12: Bioisostere Triumph • CNS • (S)
Page 13 and 14: Bioisostere Triumph • CNS • (S)
Page 15 and 16: Carboxylic acid bioisosteres 12/189
Page 17 and 18: A good theory ruined… • So much
Page 19 and 20: Goal of exercise • Show that this
Page 21 and 22: Lommerse Bioster test set • Filte
Page 23 and 24: Comparison to Wagener training set
Page 25 and 26: Total & Individual AUCs AUCs 1 0.95
Page 27: Fragment sampling AUCs 1 0.95 0.9 0
Page 31 and 32: Good, Better, Best 45.0% 40.0% 35.0
Page 33 and 34: Database evaluation • Similarity
Page 35 and 36: Embarrassment, but no riches 30.0%
Page 37 and 38: Redesigned fragmentation • Versio
Page 39 and 40: Rare fragments dominate Percent of
Page 41 and 42: 14.0% 12.0% 10.0% 8.0% 6.0% 4.0% 2.
Page 43 and 44: Primary fragments aren’t saturate

Bioisosteres & Validation

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