Published in J Chem Inf Model on May 12, 2007
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Development and validation of an improved algorithm for overlaying flexible molecules. J Comput Aided Mol Des (2012) 0.79
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Fragment based design of new H4 receptor-ligands with anti-inflammatory properties in vivo. J Med Chem (2008) 1.20
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Discovery of quinazolines as histamine H4 receptor inverse agonists using a scaffold hopping approach. J Med Chem (2008) 0.98
Efficient conformational sampling of local side-chain flexibility. J Mol Biol (2003) 0.97
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Antinociceptive activity of chemical congeners of improgan: optimization of side chain length leads to the discovery of a new, potent, non-opioid analgesic. Neuropharmacology (2006) 0.96
Online fluorescence enhancement assay for the acetylcholine binding protein with parallel mass spectrometric identification. J Med Chem (2010) 0.96
Molecular determinants of ligand binding to H4R species variants. Mol Pharmacol (2010) 0.93
Phenylalanine 169 in the second extracellular loop of the human histamine H4 receptor is responsible for the difference in agonist binding between human and mouse H4 receptors. J Pharmacol Exp Ther (2008) 0.92
Discovery of novel Trypanosoma brucei phosphodiesterase B1 inhibitors by virtual screening against the unliganded TbrPDEB1 crystal structure. J Med Chem (2013) 0.91
WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes. J Mol Model (2003) 0.90
Identification of a novel scaffold for allosteric inhibition of wild type and drug resistant HIV-1 reverse transcriptase by fragment library screening. J Med Chem (2011) 0.89
Discovery of S-(2-guanidylethyl)-isothiourea (VUF 8430) as a potent nonimidazole histamine H4 receptor agonist. J Med Chem (2006) 0.88
Development of a selective ESI-MS derivatization reagent: synthesis and optimization for the analysis of aldehydes in biological mixtures. Anal Chem (2008) 0.88
KLIFS: a knowledge-based structural database to navigate kinase-ligand interaction space. J Med Chem (2013) 0.88
Pharmacological characterization of the new histamine H4 receptor agonist VUF 8430. Br J Pharmacol (2009) 0.87
Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors. Bioorg Med Chem (2011) 0.87
From heptahelical bundle to hits from the Haystack: structure-based virtual screening for GPCR ligands. Methods Enzymol (2013) 0.86
Fragment library screening reveals remarkable similarities between the G protein-coupled receptor histamine H₄ and the ion channel serotonin 5-HT₃A. Bioorg Med Chem Lett (2011) 0.86
Design, synthesis, and structure-activity relationships of highly potent 5-HT₃ receptor ligands. J Med Chem (2012) 0.85
Major advances in the development of histamine H4 receptor ligands. Drug Discov Today (2009) 0.85
Delineation of agonist binding to the human histamine H4 receptor using mutational analysis, homology modeling, and ab initio calculations. J Chem Inf Model (2008) 0.85
Synthesis and pharmacological characterization of novel inverse agonists acting on the viral-encoded chemokine receptor US28. Bioorg Med Chem (2006) 0.85
Identification of overlapping but differential binding sites for the high-affinity CXCR3 antagonists NBI-74330 and VUF11211. Mol Pharmacol (2013) 0.85
En route to new blockbuster anti-histamines: surveying the offspring of the expanding histamine receptor family. Trends Pharmacol Sci (2011) 0.85
Virtual fragment screening: discovery of histamine H3 receptor ligands using ligand-based and protein-based molecular fingerprints. J Chem Inf Model (2012) 0.84
Receptor flexibility in de novo ligand design and docking. J Med Chem (2005) 0.84
Characterization of the histamine H4 receptor binding site. Part 1. Synthesis and pharmacological evaluation of dibenzodiazepine derivatives. J Med Chem (2006) 0.84
Assembly of a π-π stack of ligands in the binding site of an acetylcholine-binding protein. Nat Commun (2013) 0.84
Fragment based lead discovery of small molecule inhibitors for the EPHA4 receptor tyrosine kinase. Eur J Med Chem (2011) 0.84
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A validation study on the practical use of automated de novo design. J Comput Aided Mol Des (2002) 0.83
Synthesis, modeling and functional activity of substituted styrene-amides as small-molecule CXCR7 agonists. Eur J Med Chem (2012) 0.83
Several down, a few to go: histamine H3 receptor ligands making the final push towards the market? Expert Opin Investig Drugs (2011) 0.82
Interaction kinetic and structural dynamic analysis of ligand binding to acetylcholine-binding protein. Biochemistry (2010) 0.82
Development of a microfluidic confocal fluorescence detection system for the hyphenation of nano-LC to on-line biochemical assays. Anal Bioanal Chem (2010) 0.82
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Targeted LC-MS derivatization for aldehydes and carboxylic acids with a new derivatization agent 4-APEBA. Anal Bioanal Chem (2010) 0.81
CXCR3 antagonists: quaternary ammonium salts equipped with biphenyl- and polycycloaliphatic-anchors. Bioorg Med Chem (2011) 0.81
Crystal structure of the EphA4 protein tyrosine kinase domain in the apo- and dasatinib-bound state. FEBS Lett (2011) 0.81
Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain. Bioorg Med Chem (2012) 0.80
From three-dimensional GPCR structure to rational ligand discovery. Adv Exp Med Biol (2014) 0.80
A prospective cross-screening study on G-protein-coupled receptors: lessons learned in virtual compound library design. J Med Chem (2012) 0.79
Ligand based design of novel histamine H₄ receptor antagonists; fragment optimization and analysis of binding kinetics. Bioorg Med Chem Lett (2011) 0.79
Synthesis and QSAR of quinazoline sulfonamides as highly potent human histamine H4 receptor inverse agonists. J Med Chem (2010) 0.79
Structure-based design, synthesis and structure-activity relationships of dibenzosuberyl- and benzoate-substituted tropines as ligands for acetylcholine-binding protein. Bioorg Med Chem Lett (2011) 0.79
The influence of variations of ligand protonation and tautomerism on protein-ligand recognition and binding energy landscape. J Chem Inf Model (2006) 0.79
Bispyrimidines as potent histamine H(4) receptor ligands: delineation of structure-activity relationships and detailed H(4) receptor binding mode. J Med Chem (2013) 0.78
Structure-activity relationships of quinoxaline-based 5-HT3A and 5-HT3AB receptor-selective ligands. ChemMedChem (2013) 0.78
Inhibition of brain [(3)H]cimetidine binding by improgan-like antinociceptive drugs. Eur J Pharmacol (2010) 0.78
Backbone-backbone geometry of tertiary contacts between alpha-helices. Proteins (2004) 0.78
Development of surface plasmon resonance biosensor assays for primary and secondary screening of acetylcholine binding protein ligands. Anal Biochem (2010) 0.78
The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models. J Comput Aided Mol Des (2004) 0.78
Triazole ligands reveal distinct molecular features that induce histamine H4 receptor affinity and subtly govern H4/H3 subtype selectivity. J Med Chem (2011) 0.77
Molecular determinants of selective agonist and antagonist binding to the histamine H₄ receptor. Curr Top Med Chem (2011) 0.77
Identification of novel allosteric nonpeptidergic inhibitors of the human cytomegalovirus-encoded chemokine receptor US28. Bioorg Med Chem (2009) 0.77
Receptor flexibility in the in silico screening of reagents in the S1' pocket of human collagenase. J Med Chem (2004) 0.77
Combining quantum mechanical ligand conformation analysis and protein modeling to elucidate GPCR-ligand binding modes. ChemMedChem (2012) 0.77
Scaffold hopping in de novo design. Ligand generation in the absence of receptor information. J Med Chem (2004) 0.77
4-benzyl-1H-imidazoles with oxazoline termini as histamine H3 receptor agonists. J Med Chem (2008) 0.76
Detailed structure-activity relationship of indolecarboxamides as H4 receptor ligands. Eur J Med Chem (2012) 0.76
Combinatorial ligand design targeted at protein families. J Chem Inf Model (2005) 0.76
Clobenpropit analogs as dual activity ligands for the histamine H3 and H4 receptors: synthesis, pharmacological evaluation, and cross-target QSAR studies. Bioorg Med Chem (2009) 0.76
A novel series of histamine H4 receptor antagonists based on the pyrido[3,2-d]pyrimidine scaffold: comparison of hERG binding and target residence time with PF-3893787. Bioorg Med Chem Lett (2013) 0.76
Selective histamine H₃ and H₄ receptor agonists exert opposite effects against the gastric lesions induced by HCl in the rat stomach. Eur J Pharmacol (2011) 0.76
Chemical subtleties in small-molecule modulation of peptide receptor function: the case of CXCR3 biaryl-type ligands. J Med Chem (2012) 0.75
Exhaustive de novo design of low-molecular-weight fragments against the ATP-binding site of DNA-gyrase. J Chem Inf Model (2006) 0.75
Exploring a pocket for polycycloaliphatic groups in the CXCR3 receptor with the aid of a modular synthetic strategy. Bioorg Med Chem Lett (2009) 0.75
Nanofractionation spotter technology for rapid contactless and high-resolution deposition of LC eluent for further off-line analysis. Anal Chem (2010) 0.75
The role and application of in silico docking in chemical genomics research. Methods Mol Biol (2005) 0.75
Regiochemistry of the condensation of 2-aroyl-cyclohexanones and 2-cyanoacetamide: 13C-labeling studies and semiempirical MO calculations. J Org Chem (2012) 0.75