A scalable and accurate method for classifying protein-ligand binding geometries using a MapReduce approach

Computers in Biology and Medicine

Volumn 42, Issue 7, 2012, Pages 758-771

  Estrada, T ^a   Zhang, B ^a   Cicotti, P ^b   Armen, R S ^c   Taufer, M ^a  

^a University of Delaware   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c THOMAS JEFFERSON UNIVERSITY   (United States)

Author keywords

Cross docking; Ensemble docking; High throughput docking; Octree based clustering; Volunteer computing

Indexed keywords

BINDING GEOMETRIES; CLUSTERING APPROACH; COMMON STRATEGY; COMPLEX APPLICATIONS; CONFORMATIONAL STATE; CROSSDOCKING; DRUG DESIGN; HIGH-THROUGHPUT; HIV-PROTEASE; LIGAND CONFORMATIONS; LOAD-BALANCING; MAP-REDUCE; MOLECULAR DOCKING; OCTREE-BASED CLUSTERING; PROTEIN CONFORMATION; PROTEIN FLEXIBILITY; PROTEIN-LIGAND COMPLEXES; RECEPTOR ENSEMBLE DOCKING; SINGLE POINT; THREE-STEP PROCESS; TRADITIONAL CLUSTERING; VOLUNTEER COMPUTING;

BINDING ENERGY; COMPLEXATION; CONFORMATIONS; DISTRIBUTED COMPUTER SYSTEMS; FAULT TOLERANCE; GEOMETRY; MOLECULAR MODELING; PROTEINS; THREE DIMENSIONAL;

LIGANDS;

HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; MITOGEN ACTIVATED PROTEIN KINASE 14; TRYPSIN;

ACCURACY; ARTICLE; CLUSTER ANALYSIS; GEOMETRY; MAPREDUCE ANALYSIS; MOLECULAR DOCKING; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN CONFORMATION; REDUCTION;

ALGORITHMS; CLUSTER ANALYSIS; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DATABASES, PROTEIN; DRUG DESIGN; DRUG DISCOVERY; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS; REPRODUCIBILITY OF RESULTS; THERMODYNAMICS;

EID: 84862269137     PISSN: 00104825     EISSN: 18790534     Source Type: Journal    
DOI: 10.1016/j.compbiomed.2012.05.001     Document Type: Article

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