Published in Nat Chem Biol on July 03, 2005
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Virtual ligand screening of the p300/CBP histone acetyltransferase: identification of a selective small molecule inhibitor. Chem Biol (2010) 3.38
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Ensemble-based virtual screening reveals potential novel antiviral compounds for avian influenza neuraminidase. J Med Chem (2008) 2.14
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Quantitative analyses of aggregation, autofluorescence, and reactivity artifacts in a screen for inhibitors of a thiol protease. J Med Chem (2010) 1.45
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A novel fluorescence intensity screening assay identifies new low-molecular-weight inhibitors of the gp41 coiled-coil domain of human immunodeficiency virus type 1. Antimicrob Agents Chemother (2007) 1.31
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Building a better dynasore: the dyngo compounds potently inhibit dynamin and endocytosis. Traffic (2013) 1.14
Colloidal aggregation causes inhibition of G protein-coupled receptors. J Med Chem (2013) 1.13
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Identification and validation of human DNA ligase inhibitors using computer-aided drug design. J Med Chem (2008) 1.10
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A novel class of small molecule inhibitors of HDAC6. ACS Chem Biol (2011) 1.05
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Comparison of small molecule inhibitors of the bacterial cell division protein FtsZ and identification of a reliable cross-species inhibitor. ACS Chem Biol (2012) 1.04
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Utilization of nitrophenylphosphates and oxime-based ligation for the development of nanomolar affinity inhibitors of the Yersinia pestis outer protein H (YopH) phosphatase. J Med Chem (2011) 0.95
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Host-directed antimicrobial drugs with broad-spectrum efficacy against intracellular bacterial pathogens. MBio (2014) 0.88
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Inhibitors of the aminoglycoside 6'-N-acetyltransferase type Ib [AAC(6')-Ib] identified by in silico molecular docking. Bioorg Med Chem Lett (2013) 0.87
In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction. Int J High Throughput Screen (2010) 0.87
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High-throughput screening AlphaScreen assay for identification of small-molecule inhibitors of ubiquitin E3 ligase SCFSkp2-Cks1. J Biomol Screen (2013) 0.85
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Oxime-based click chemistry in the development of 3-isoxazolecarboxylic acid containing inhibitors of Yersinia pestis protein tyrosine phosphatase, YopH. ChemMedChem (2011) 0.83
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Small molecule inhibitors of phospholipase C from a novel high-throughput screen. J Biol Chem (2013) 0.81
A Method for Identifying Small-Molecule Aggregators Using Photonic Crystal Biosensor Microplates. JALA Charlottesv Va (2009) 0.81
Discovery of a novel inhibitor of NAD(P)(+)-dependent malic enzyme (ME2) by high-throughput screening. Acta Pharmacol Sin (2014) 0.80
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First generation inhibitors of the adenovirus proteinase. FEBS Lett (2013) 0.79
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Identification and Characterization of Novel Broad-Spectrum Inhibitors of the Flavivirus Methyltransferase. ACS Infect Dis (2015) 0.78
Suramin inhibits Hsp104 ATPase and disaggregase activity. PLoS One (2014) 0.78
Stable Colloidal Drug Aggregates Catch and Release Active Enzymes. ACS Chem Biol (2016) 0.77
A screening strategy for trapping the inactive conformer of a dimeric enzyme with a small molecule inhibitor. Methods Mol Biol (2012) 0.77
The identification, characterization and optimization of small molecule probes of cysteine proteases: experiences of the Penn Center for Molecular Discovery with cathepsin B and cathepsin L. Curr Top Med Chem (2009) 0.77
High-throughput identification of promiscuous inhibitors from screening libraries with the use of a thiol-containing fluorescent probe. J Biomol Screen (2013) 0.77
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High-throughput screening for the identification of small-molecule inhibitors of the flaviviral protease. Antiviral Res (2016) 0.75
New screening tools for lead compound identification. Nat Chem Biol (2005) 0.75
Identification of small molecule inhibitors that block the Toxoplasma gondii rhoptry kinase ROP18. ACS Infect Dis (2015) 0.75
Unveiling new biological relationships using shared hits of chemical screening assay pairs. Bioinformatics (2014) 0.75
Immunostimulatory lipid nanoparticles from herbal medicine. Chem Biol Drug Des (2014) 0.75
The Ecstasy and Agony of Assay Interference Compounds. ACS Med Chem Lett (2017) 0.75
Inhibition of soluble guanylyl cyclase by small molecules targeting the catalytic domain. FEBS Lett (2016) 0.75
The Ecstasy and Agony of Assay Interference Compounds. ACS Cent Sci (2017) 0.75
Suppression of problematic compound oligomerization by cosolubilization of nondetergent sulfobetaines. ChemMedChem (2015) 0.75
Internal Structure and Preferential Protein Binding of Colloidal Aggregates. ACS Chem Biol (2016) 0.75
Designing small molecules to target cryptic pockets yields both positive and negative allosteric modulators. PLoS One (2017) 0.75
ZINC--a free database of commercially available compounds for virtual screening. J Chem Inf Model (2005) 16.75
Predicting new molecular targets for known drugs. Nature (2009) 9.71
Relating protein pharmacology by ligand chemistry. Nat Biotechnol (2007) 6.61
A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. J Med Chem (2002) 5.67
Benchmarking sets for molecular docking. J Med Chem (2006) 5.57
A specific mechanism of nonspecific inhibition. J Med Chem (2003) 3.93
Large-scale prediction and testing of drug activity on side-effect targets. Nature (2012) 3.88
Prediction of protein-ligand interactions. Docking and scoring: successes and gaps. J Med Chem (2006) 3.85
Evolution of an antibiotic resistance enzyme constrained by stability and activity trade-offs. J Mol Biol (2002) 3.71
Structure-based activity prediction for an enzyme of unknown function. Nature (2007) 3.65
Identification and prediction of promiscuous aggregating inhibitors among known drugs. J Med Chem (2003) 3.44
Small-molecule aggregates inhibit amyloid polymerization. Nat Chem Biol (2008) 2.98
A high-throughput screen for aggregation-based inhibition in a large compound library. J Med Chem (2007) 2.97
A model binding site for testing scoring functions in molecular docking. J Mol Biol (2002) 2.94
Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking. J Med Chem (2012) 2.86
A detergent-based assay for the detection of promiscuous inhibitors. Nat Protoc (2006) 2.58
Structure-based discovery of beta2-adrenergic receptor ligands. Proc Natl Acad Sci U S A (2009) 2.48
Deconstructing fragment-based inhibitor discovery. Nat Chem Biol (2006) 2.19
Predicting absolute ligand binding free energies to a simple model site. J Mol Biol (2007) 2.19
Automated docking screens: a feasibility study. J Med Chem (2009) 2.14
Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B. J Med Chem (2002) 2.10
Ligand discovery from a dopamine D3 receptor homology model and crystal structure. Nat Chem Biol (2011) 2.10
Quantifying the relationships among drug classes. J Chem Inf Model (2008) 1.92
Structural bases of stability-function tradeoffs in enzymes. J Mol Biol (2002) 1.91
Kinase inhibitors: not just for kinases anymore. J Med Chem (2003) 1.90
Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J Mol Biol (2009) 1.90
The Enzyme Function Initiative. Biochemistry (2011) 1.87
Predicting substrates by docking high-energy intermediates to enzyme structures. J Am Chem Soc (2006) 1.81
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Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J Med Chem (2008) 1.81
Hierarchical docking of databases of multiple ligand conformations. Curr Top Med Chem (2005) 1.79
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Testing a flexible-receptor docking algorithm in a model binding site. J Mol Biol (2004) 1.73
Structure-based discovery of A2A adenosine receptor ligands. J Med Chem (2010) 1.71
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Structure-based discovery of a novel, noncovalent inhibitor of AmpC beta-lactamase. Structure (2002) 1.70
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Quantifying biogenic bias in screening libraries. Nat Chem Biol (2009) 1.66
A pharmacological organization of G protein-coupled receptors. Nat Methods (2013) 1.65
Discovery of trypanocidal compounds by whole cell HTS of Trypanosoma brucei. Chem Biol Drug Des (2006) 1.61
Protein-protein docking with multiple residue conformations and residue substitutions. Protein Sci (2002) 1.61
Molecular docking and ligand specificity in fragment-based inhibitor discovery. Nat Chem Biol (2009) 1.60
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Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors. J Med Chem (2010) 1.54
Structural milestones in the reaction pathway of an amide hydrolase: substrate, acyl, and product complexes of cephalothin with AmpC beta-lactamase. Structure (2002) 1.54
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Docking and chemoinformatic screens for new ligands and targets. Curr Opin Biotechnol (2009) 1.47
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Functional annotation and three-dimensional structure of Dr0930 from Deinococcus radiodurans, a close relative of phosphotriesterase in the amidohydrolase superfamily. Biochemistry (2009) 1.47
Virtual screening against metalloenzymes for inhibitors and substrates. Biochemistry (2005) 1.46
Structure-based approach for binding site identification on AmpC beta-lactamase. J Med Chem (2002) 1.45
Quantitative analyses of aggregation, autofluorescence, and reactivity artifacts in a screen for inhibitors of a thiol protease. J Med Chem (2010) 1.45
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Structure-based inhibitor discovery against adenylyl cyclase toxins from pathogenic bacteria that cause anthrax and whooping cough. J Biol Chem (2003) 1.43
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Nanomolar inhibitors of AmpC beta-lactamase. J Am Chem Soc (2003) 1.41
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Molecular docking screens using comparative models of proteins. J Chem Inf Model (2009) 1.36
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Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET. Proc Natl Acad Sci U S A (2011) 1.29
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Colloidal aggregation affects the efficacy of anticancer drugs in cell culture. ACS Chem Biol (2012) 1.17
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The presynaptic component of the serotonergic system is required for clozapine's efficacy. Neuropsychopharmacology (2010) 1.09
Resolution of chiral phosphate, phosphonate, and phosphinate esters by an enantioselective enzyme library. J Am Chem Soc (2006) 1.08
A high-throughput screening method to identify small molecule inhibitors of thyroid hormone receptor coactivator binding. Sci STKE (2006) 1.08
Exploiting ordered waters in molecular docking. J Med Chem (2008) 1.07
Blind prediction of charged ligand binding affinities in a model binding site. J Mol Biol (2013) 1.05
Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture. J Am Chem Soc (2005) 1.05
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Identification and optimization of inhibitors of Trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB. J Med Chem (2010) 1.04
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