Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2

Journal of Computer-Aided Molecular Design

Volumn 32, Issue 1, 2018, Pages 45-58

  Baumgartner, Matthew P ^a   Evans, David A ^a  

^a ELI LILLY AND COMPANY   (United States)

Author keywords

Affinity prediction; D3R; Drug design data resource; Induced fit docking; Metadynamics; Pose prediction

Indexed keywords

BINDING ENERGY; COMPUTATIONAL CHEMISTRY; DIGITAL STORAGE; FORECASTING; MOLECULAR DYNAMICS; PROTEINS;

AFFINITY PREDICTION; D3R; DATA RESOURCES; DESIGN DATA; DRUG DESIGN; DRUG DESIGN DATA RESOURCE; INDUCED FIT; INDUCED FIT DOCKING; METADYNAMICS; POSE PREDICTIONS;

LIGANDS;

FARNESOID X RECEPTOR; LIGAND; BENZIMIDAZOLE DERIVATIVE; CELL RECEPTOR; FARNESOID X-ACTIVATED RECEPTOR; ISOXAZOLE DERIVATIVE; PROTEIN BINDING; SPIRO COMPOUND; SULFONAMIDE;

ARTICLE; BINDING AFFINITY; BINDING SITE; CRYSTAL STRUCTURE; DRUG DESIGN; HUMAN; INDUCED FIT DOCKING; LIGAND BINDING; MOLECULAR DOCKING; PREDICTION; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE; AGONISTS; ANTAGONISTS AND INHIBITORS; CHEMISTRY; COMPUTER AIDED DESIGN; DRUG DEVELOPMENT; METABOLISM; PROTEIN DATABASE; X RAY CRYSTALLOGRAPHY;

BENZIMIDAZOLES; COMPUTER-AIDED DESIGN; CRYSTALLOGRAPHY, X-RAY; DATABASES, PROTEIN; DRUG DESIGN; DRUG DISCOVERY; HUMANS; ISOXAZOLES; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; RECEPTORS, CYTOPLASMIC AND NUCLEAR; SPIRO COMPOUNDS; SULFONAMIDES;

EID: 85033491221     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-017-0081-y     Document Type: Article

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