Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 6, 2012, Pages 701-723

  Schneider, Nadine ^a   Hindle, Sally ^b   Lange, Gudrun ^c   Klein, Robert ^c   Albrecht, Jürgen ^c   Briem, Hans ^d   Beyer, Kristin ^d   Claußen, Holger ^b   Gastreich, Marcus ^b   Lemmen, Christian ^b   Rarey, Matthias ^a  

^a UNIVERSITY OF HAMBURG   (Germany)

^b BioSolveIT GmbH   (Germany)

^c BAYER CROPSCIENCE AG   (Germany)

^d BAYER PHARMA AG   (Germany)

Author keywords

Binding affinity; Docking; HYDE; Protein ligand interactions; Scoring; Virtual screening

Indexed keywords

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

BINDING AFFINITIES; DESOLVATION; DOCKING; HYDE; LARGE-SCALES; PROTEIN TARGETS; PROTEIN-LIGAND INTERACTIONS; SCORING; SCORING FUNCTIONS; VIRTUAL SCREENING;

GIBBS FREE ENERGY;

CATECHOL METHYLTRANSFERASE; ESTROGEN RECEPTOR; HYDROXYMETHYLGLUTARYL COENZYME A REDUCTASE; MITOGEN ACTIVATED PROTEIN KINASE P38; SIALIDASE; THYMIDINE KINASE;

ACCURACY; AREA UNDER THE CURVE; ARTICLE; ATOM; BINDING AFFINITY; CALIBRATION; COMPLEX FORMATION; CRYSTAL STRUCTURE; HYDE SCORE; HYDROGEN BOND; HYDROPHILICITY; HYDROPHOBICITY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR RECOGNITION; PARTITION COEFFICIENT; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; PROTEIN BINDING; PROTEIN TARGETING; SCORING SYSTEM; SENSITIVITY AND SPECIFICITY; STRUCTURE ANALYSIS; VALIDATION PROCESS;

EID: 84865224649     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9531-0     Document Type: Article

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