DOCKTITE-A highly versatile step-by-step workflow for covalent docking and virtual screening in the molecular operating environment

Journal of Chemical Information and Modeling

Volumn 55, Issue 2, 2015, Pages 398-406

  Scholz, Christoph ^a   Knorr, Sabine ^a   Hamacher, Kay ^a   Schmidt, Boris ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ENGINEERING; CHEMISTRY;

AREA UNDER THE CURVES; BINDING AFFINITIES; CONSENSUS SCORING; MOLECULAR OPERATING ENVIRONMENTS; POSE PREDICTIONS; RECEIVER OPERATING CHARACTERISTICS; VALIDATION STUDY; VIRTUAL SCREENING;

BINDING ENERGY;

BORON; GERMANIUM; LIGAND; PROTEIN BINDING; TANTALUM;

ALGORITHM; AREA UNDER THE CURVE; CHEMICAL STRUCTURE; CHEMISTRY; HIGH THROUGHPUT SCREENING; MOLECULAR DOCKING; PREDICTIVE VALUE; PROCEDURES; RECEIVER OPERATING CHARACTERISTIC; REPRODUCIBILITY; WORKFLOW; X RAY DIFFRACTION;

ALGORITHMS; AREA UNDER CURVE; BORON; GERMANIUM; HIGH-THROUGHPUT SCREENING ASSAYS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; PREDICTIVE VALUE OF TESTS; PROTEIN BINDING; REPRODUCIBILITY OF RESULTS; ROC CURVE; TANTALUM; WORKFLOW; X-RAY DIFFRACTION;

EID: 84923327259     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500681r     Document Type: Article

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