Are AM1 ligand-protein binding enthalpies good enough for use in the rational design of new drugs?

Journal of Computational Chemistry

Volumn 26, Issue 13, 2005, Pages 1347-1358

  Villar, R ^a   Gil, M J ^a   Garcia J I ^b   Martivez Merino V ^a  

^a PUBLIC UNIVERSITY OF NAVARRE   (Spain)

^b UNIVERSITY OF ZARAGOZA   (Spain)

Author keywords

AM1; B3LYP; Binding energies; Docking analysis; Drug design; MP2; PM3

Indexed keywords

COMPUTATIONAL METHODS; DRUG THERAPY; ENTHALPY; HYDROGEN BONDS; PROBABILITY DENSITY FUNCTION;

ELECTRONIC CORRELATION; LIGAND-PROTEIN BINDING ENTHALPHIES;

PROTEINS;

LIGAND; PROTEIN;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG DESIGN; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEINS; THERMODYNAMICS;

EID: 24144448070     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20276     Document Type: Article

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