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Angewandte Chemie - International Edition

Volumn 41, Issue 15, 2002, Pages 2644-2676

Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors

(2) Gohlke, Holger a Klebe, Gerhard a

a PHILIPPS UNIVERSITY MARBURG (Germany)

Author keywords

Binding affinity; Calorimetry; Drug research; Protein ligand interactions; Scoring function

Indexed keywords

PROTEINS; SOLUTIONS; THERMODYNAMIC PROPERTIES; TOXICITY;

BINDING AFFINITY;

DRUG PRODUCTS;

1 [(2 HYDROXYETHOXY)METHYL] 6 (PHENYLTHIO)THYMINE; CAPTOPRIL; CARBONATE DEHYDRATASE INHIBITOR; DORZOLAMIDE; ENZYME INHIBITOR; INDINAVIR; LIGAND; NAPSAGATRAN; NELFINAVIR; NEVIRAPINE; NEW DRUG; PROTEIN; RECEPTOR; RITONAVIR; RNA DIRECTED DNA POLYMERASE INHIBITOR; SAQUINAVIR; ZANAMIVIR;

ANIMAL; AQUEOUS SOLUTION; BINDING AFFINITY; CALCULATION; CHEMICAL STRUCTURE; CHEMISTRY; COMPLEX FORMATION; COMPUTER SIMULATION; DRUG ACTIVITY; DRUG DESIGN; DRUG RECEPTOR BINDING; DRUG RESEARCH; DRUG STRUCTURE; ENERGY; ENTHALPY; ENTROPY; HUMAN; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; MACROMOLECULE; MICROCALORIMETRY; MOLECULAR INTERACTION; MOLECULAR RECOGNITION; PREDICTION; PROTEIN BINDING; PROTEIN STRUCTURE; PROTON TRANSPORT; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REACTION ANALYSIS; REVIEW; SOLVATION; STOICHIOMETRY; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; THERMODYNAMICS; DRUG ANTAGONISM;

ANIMALS; COMPUTER SIMULATION; DRUG DESIGN; ENZYME INHIBITORS; HUMANS; LIGANDS; MACROMOLECULAR SUBSTANCES; MODELS, MOLECULAR; PROTEIN BINDING; PROTEINS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 0037008160 PISSN: 14337851 EISSN: None Source Type: Journal
DOI: 10.1002/1521-3773(20020802)41:15<2644::AID-ANIE2644>3.0.CO;2-O Document Type: Review

Times cited : (714)

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