Electrostatic Similarity

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Charged Molecules & EON • The overlap of monopole fields is not formally convergent! • Distant Monopoles dominate Local Dipoles
Convergence [ ] ! " " " " # # # ### ### dr dr r r r then r r if dr r r r d drd r r r dxdydz r r 2 2 1 2 , 1 2 2 1 2 2 1 2 1 ) ( ) ( 1 ) ( ) ( ) ( ) sin( ) ( ) ( ) ( ) ( $ $ $ $ $ % & & $ $ $ $ L K 1 / 0 ) , ( ) , ( ) , ( ) , ( ! " + B A Overlap B B Overlap A A Overlap B A Overlap
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 27 and 28: Natural Failures • Ligand Tautome
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: EON Happiness • First find good s
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

Electrostatic Similarity

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