Shielded hydrogen bonds as structural determinants of binding kinetics: Application in drug design

Journal of the American Chemical Society

Volumn 133, Issue 46, 2011, Pages 18903-18910

  Schmidtke, Peter ^a   Javier Luque, F ^a   Murray, James B ^b   Barril, Xavier ^a,c  

^a UNIVERSITY OF BARCELONA   (Spain)

^b Vernalis PLC   (United Kingdom)

^c INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING KINETICS; BIOCHEMICAL SYSTEMS; COMMON FEATURES; DRUG DESIGN; DRUG DISCOVERY; KINETIC DATA; KINETIC TRAPS; MOLECULAR SIMULATIONS; PHARMACOLOGICAL EFFECTS; PROTEIN BINDING; RATIONAL OPTIMIZATION; STRUCTURAL DETERMINANTS; STRUCTURAL FACTOR; STRUCTURE-BASED; TIME-SCALES; TRANSITION STATE;

BINDING SITES; DRUG INTERACTIONS; KINETICS; MOLECULAR RECOGNITION; MOLECULAR STRUCTURE;

HYDROGEN BONDS;

3 (5 CHLORO 2,4 DIHYDROXYPHENYL) N ETHYL 4 (4 METHOXYPHENYL) 5 PYRAZOLECARBOXAMIDE; HEAT SHOCK PROTEIN 90 INHIBITOR; UNCLASSIFIED DRUG; VER 37655; VER 49008; VER 49181;

ARTICLE; BINDING SITE; CHEMICAL REACTION KINETICS; DRUG DESIGN; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR RECOGNITION; PROTEIN BINDING; REHYDRATION; SIMULATION; STRUCTURE ANALYSIS; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

DRUG DESIGN; HYDROGEN BONDING; KINETICS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS; WATER;

EID: 83055179348     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja207494u     Document Type: Article

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