A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: Methods behind the HYDE scoring function

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 1, 2013, Pages 15-29

  Schneider, Nadine ^a   Lange, Gudrun ^b   Hindle, Sally ^c   Klein, Robert ^b   Rarey, Matthias ^a  

^a UNIVERSITY OF HAMBURG   (Germany)

^b BAYER CROPSCIENCE AG   (Germany)

^c BioSolveIT GmbH   (Germany)

Author keywords

Binding affinity; Desolvation; Docking; Lead optimization; Protein ligand interactions; Virtual screening

Indexed keywords

BINDING ENERGY; COMPLEXATION; FREE ENERGY; HYDROGEN BONDS; LIGANDS; PROTEINS;

BINDING AFFINITIES; DESOLVATION; DOCKING; ENERGY; LARGE-SCALES; LEAD OPTIMIZATION; PROTEIN-LIGAND COMPLEXES; PROTEIN-LIGAND INTERACTIONS; SCORING FUNCTIONS; VIRTUAL SCREENING;

DEHYDRATION;

ARTICLE; BINDING AFFINITY; CHEMICAL INTERACTION; CONTROLLED STUDY; CORRELATION COEFFICIENT; DEHYDRATION ENERGY; ENERGY; HYDE; HYDROGEN BOND ENERGY; INTERMETHOD COMPARISON; MATHEMATICAL ANALYSIS; MOLECULAR DOCKING; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN LIGAND INTERACTION; SCORING SYSTEM; VIRTUAL REALITY;

EID: 84874111137     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9626-2     Document Type: Article

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