Electrostatic Similarity

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Why single structure-EON might fail:4 H Ligand 2 Protein
Natural Failures • Ligand Tautomer/pKa • Through-space effects – Alternate interaction sites • Charge suppression – Protein pKa variation • Rotatable protons – SER, TYR
Page 1 and 2: Electrostatic Similarity Anthony Ni
Page 3 and 4: Shape & Electrostatics m field pote
Page 5 and 6: Electrostatic Tanimoto ET>0.6
Page 7 and 8: Schnecke & Boström, 2006 Cilomilas
Page 9 and 10: Shape Tanimoto 0.2 0.4 0.6 0.8 Deco
Page 11 and 12: Two Thrombin Inhibitors: Shape Tani
Page 13 and 14: BioIsosteres
Page 15 and 16: EON Despair
Page 17 and 18: • A Miracle worker • Pharmacoph
Page 19 and 20: Why single structure-EON might fail
Page 21 and 22: Potential distribution mismatch Lig
Page 23 and 24: Why single structure-EON might fail
Page 25: Why single structure-EON might fail
Page 29 and 30: EON is not Cresset • Cresset use
Page 31 and 32: Multiple Shape and Electrostatic Sh
Page 33 and 34: EON: Database searching, DHFR • P
Page 35 and 36: EON Happiness • First find good s
Page 37 and 38: Convergence [ ] ! " " " " # # # ###
Page 39 and 40: Neutral Thermolysin Inhibitors Char
Page 41 and 42: 650 Electrostatic Tanimotos: Charge
Page 43 and 44: Scaled Tanimoto
Page 45 and 46: 650 Scaled Electrostatic Tanimotos:
Page 47 and 48: 0.35 0.3 0.25 0.2 0.15 0.1 0.05 -0.
Page 49 and 50: 650 Field Electrostatic Tanimotos:
Page 51 and 52: 650 Electrostatic Tanimotos+80mM Sa
Page 53 and 54: 650 Salt Electrostatic Tanimotos Ch
Page 55 and 56: ET(-2) 0.17 0.16 0.21 0.14 0.08 -0.
Page 57 and 58: Saving Boström! ET=0.02 ET=0.11
Page 59: EON: definition Conclusions 1. An i

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