Bioisosteres & Validation

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“You can’t validate bioisosteres.” Not even wrong… Paul Hawkins CUP VIII, Santa Fe, Feb 2007
Bioisostere Triumph • CNS • (S) Glutamic acid activity modulators Bang-Anderson et.al., J.Med.Chem., 43:4910-4918, 2000. 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: Goal of exercise • Show that this
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 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

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