Hydration properties of ligands and drugs in protein binding sites: Tightly-bound, bridging water molecules and their effects and consequences on molecular design strategies

Journal of Chemical Information and Modeling

Volumn 53, Issue 6, 2013, Pages 1388-1405

  García Sosa, Alfonso T ^a  

^a UNIVERSITY OF TARTU   (Estonia)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CONFORMATIONS; CRYSTAL STRUCTURE; EFFICIENCY; HYDRATION; LIGANDS; MOLECULES; PHYSICOCHEMICAL PROPERTIES; STRUCTURAL PROPERTIES;

BIOMOLECULAR COMPLEXES; BOUND WATER MOLECULES; EXPLICIT WATER MOLECULES; INTERMOLECULAR INTERACTIONS; PHARMACOKINETIC PROPERTIES; STATISTICAL SIGNIFICANCE; STRUCTURES AND PROPERTIES; X RAY CRYSTAL STRUCTURES;

BINDING SITES;

DRUG; LIGAND; PROTEIN; PROTEIN BINDING; WATER;

BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG DESIGN; METABOLISM; PROTEIN DATABASE; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY; ARTICLE; PROTEIN BINDING;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DATABASES, PROTEIN; DRUG DESIGN; LIGANDS; MODELS, MOLECULAR; PHARMACEUTICAL PREPARATIONS; PROTEIN BINDING; PROTEINS; THERMODYNAMICS; WATER;

EID: 84879563426     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci3005786     Document Type: Article

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