Bioisosteres & Validation

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R-group count representation 1 2 3 4 5 CUP VIII, Santa Fe, Feb 2007
14.0% 12.0% 10.0% 8.0% 6.0% 4.0% 2.0% 0.0% 1 3 v1.2 v1.0 Expected distribution 5 7 9 11 13 15 Heavy atoms 17 19 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 and 28: Fragment sampling AUCs 1 0.95 0.9 0
Page 29 and 30: Scaled color vs Tanimoto color 2.0
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: Rare fragments dominate Percent of
Page 43 and 44: Primary fragments aren’t saturate

Bioisosteres & Validation

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