Protein pocket and ligand shape comparison and its application in virtual screening

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 6, 2013, Pages 511-524

  Wirth, Matthias ^a,b   Volkamer, Andrea ^c   Zoete, Vincent ^b   Rippmann, Friedrich ^d   Michielin, Olivier ^b   Rarey, Matthias ^c   Sauer, Wolfgang H B ^a  

^a MERCK SERONO S A   (Switzerland)

^b SWISS INSTITUTE OF BIOINFORMATICS   (Switzerland)

^c UNIVERSITY OF HAMBURG   (Germany)

^d Merck Serono GmbH   (Germany)

Author keywords

Ligand efficiency; Molecular recognition; Molecular shape; Protein binding sites; Shape complementarity; Virtual screening

Indexed keywords

BINDING SITES; LIGANDS; MOLECULAR RECOGNITION; PROTEINS;

BINDING POCKETS; BOUND LIGANDS; INERTIA RATIO; LIGAND EFFICIENCY; MOLECULAR SHAPES; MOMENTS OF INERTIA; PROTEIN-BINDING SITES; SHAPE COMPARISON; SHAPE COMPLEMENTARITY; VIRTUAL SCREENING;

EFFICIENCY;

ANDROGEN RECEPTOR; LIGAND; MITOGEN ACTIVATED PROTEIN KINASE 14; PROTEIN KINASE PIM 1; VASCULOTROPIN C;

ARTICLE; BINDING AFFINITY; BIOLOGICAL ACTIVITY; CONFORMATION; CRYSTAL STRUCTURE; LIGAND BINDING; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; MOLECULAR SIZE; NORMALIZED PRINCIPAL MOMENT OF INERTIA RATIO; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN BINDING POCKET; PROTEIN STRUCTURE; STATIC ELECTRICITY;

EID: 84880922581     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9659-1     Document Type: Article

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