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Molecular Informatics

Volumn 29, Issue 8-9, 2010, Pages 570-578

Rigorous free energy calculations in structure-based drug design

(3) Michel, Julien a,b Foloppe, Nicolas c Essex, Jonathan W d

a UNIVERSITY OF EDINBURGH (United Kingdom)

b YALE UNIVERSITY (United States)

c Vernalis PLC (United Kingdom)

d UNIVERSITY OF SOUTHAMPTON (United Kingdom)

Author keywords

Binding affinity; Drug design; Free energy perturbation; Molecular recognition; Thermodynamic integration

Indexed keywords

COMPLEXATION; COMPUTING POWER; FREE ENERGY; LIGANDS; STRUCTURAL DESIGN;

'CURRENT; BINDING AFFINITIES; COMPUTATIONAL METHODOLOGY; DRUG DESIGN; FREE ENERGY PERTURBATION; FREE-ENERGY CALCULATIONS; SCORING FUNCTIONS; STRUCTURE BASED DRUG DESIGNS; THERMODYNAMIC INTEGRATION; TIGHT BINDING;

BINDING ENERGY;

ACCURACY; ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; DRUG BINDING; DRUG STRUCTURE; ENERGY; HIGH THROUGHPUT SCREENING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; RELIABILITY; STRUCTURE BASED DRUG DESIGN; THERMODYNAMICS;

EID: 78650194463 PISSN: 18681743 EISSN: 18681751 Source Type: Journal
DOI: 10.1002/minf.201000051 Document Type: Article

Times cited : (71)

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