Fragment-based drug discovery using a multidomain, parallel MD-MM/PBSA screening protocol

Journal of Chemical Information and Modeling

Volumn 53, Issue 3, 2013, Pages 560-572

  Zhu, Tian ^a   Lee, Hyun ^a   Lei, Hao ^a   Jones, Christopher ^a   Patel, Kavankumar ^a   Johnson, Michael E ^a   Hevener, Kirk E ^a,b  

^a UNIVERSITY OF ILLINOIS AT CHICAGO   (United States)

^b IDAHO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDERS; BINDING ENERGY; BINDING SITES; COMPUTATIONAL CHEMISTRY; COMPUTER GRAPHICS; COMPUTER GRAPHICS EQUIPMENT; FREE ENERGY; GRAPHICS PROCESSING UNIT; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; PLASMONS; PROGRAM PROCESSORS;

ACCELERATED MOLECULAR DYNAMICS; ENERGY ESTIMATION; EXPERIMENTAL TESTING; MOLECULAR DOCKING; NUCLEAR MAGNETIC RESONANCE(NMR); OCTAMERIC STRUCTURE; POTENTIAL UTILITY; SCREENING PROTOCOL;

SURFACE PLASMON RESONANCE;

ANTIINFECTIVE AGENT; LIGAND; MUTASE; N(5) CARBOXYAMINOIMIDAZOLE RIBONUCLETIDE MUTASE; N(5)-CARBOXYAMINOIMIDAZOLE RIBONUCLETIDE MUTASE; PEPTIDE FRAGMENT;

ALGORITHM; ARTICLE; BINDING COMPETITION; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER INTERFACE; CONFORMATION; DRUG DEVELOPMENT; DRUG EFFECT; ESCHERICHIA COLI; GENETICS; HIGH THROUGHPUT SCREENING; METHODOLOGY; MOLECULAR LIBRARY; MULTIDRUG RESISTANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PEPTIDE LIBRARY; PROTEIN BINDING; RECEIVER OPERATING CHARACTERISTIC; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; ANTI-BACTERIAL AGENTS; BINDING, COMPETITIVE; COMPUTATIONAL BIOLOGY; CRYSTALLOGRAPHY, X-RAY; DRUG DISCOVERY; DRUG RESISTANCE, MULTIPLE, BACTERIAL; ESCHERICHIA COLI; HIGH-THROUGHPUT SCREENING ASSAYS; INTRAMOLECULAR TRANSFERASES; LIGANDS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PEPTIDE FRAGMENTS; PEPTIDE LIBRARY; PROTEIN BINDING; ROC CURVE; SMALL MOLECULE LIBRARIES; USER-COMPUTER INTERFACE;

EID: 84875451264     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300502h     Document Type: Article

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