Published in J Chem Inf Model on October 24, 2007
Human Aquaporin-4 and Molecular Modeling: Historical Perspective and View to the Future. Int J Mol Sci (2016) 0.88
Analysis of X-ray structures of matrix metalloproteinases via chaotic map clustering. BMC Bioinformatics (2010) 0.81
Insights into the complex formed by matrix metalloproteinase-2 and alloxan inhibitors: molecular dynamics simulations and free energy calculations. PLoS One (2011) 0.77
Effects of Mutations on Structure-Function Relationships of Matrix Metalloproteinase-1. Int J Mol Sci (2016) 0.75
Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model. J Comput Aided Mol Des (2010) 0.75
Substrate profiling of cysteine proteases using a combinatorial peptide library identifies functionally unique specificities. J Biol Chem (2006) 2.05
Short synthesis of skeletally and stereochemically diverse small molecules by coupling petasis condensation reactions to cyclization reactions. Angew Chem Int Ed Engl (2006) 1.43
Expedient solid-phase synthesis of fluorogenic protease substrates using the 7-amino-4-carbamoylmethylcoumarin (ACC) fluorophore. J Org Chem (2002) 1.26
Synthesis and profiling of a diverse collection of azetidine-based scaffolds for the development of CNS-focused lead-like libraries. J Org Chem (2012) 1.24
Benzodiazepine-induced superoxide signals B cell apoptosis: mechanistic insight and potential therapeutic utility. J Clin Invest (2002) 1.05
Structure-activity relationships in 1,4-benzodioxan-related compounds. 7. Selectivity of 4-phenylchroman analogues for alpha(1)-adrenoreceptor subtypes. J Med Chem (2002) 1.03
Structures of human monoamine oxidase B complexes with selective noncovalent inhibitors: safinamide and coumarin analogs. J Med Chem (2007) 1.03
Design, synthesis and biological evaluation of indane-2-arylhydrazinylmethylene-1,3-diones and indol-2-aryldiazenylmethylene-3-ones as beta-amyloid aggregation inhibitors. Eur J Med Chem (2009) 0.96
9,10-Anthraquinone hinders beta-aggregation: how does a small molecule interfere with Abeta-peptide amyloid fibrillation? Protein Sci (2009) 0.94
Potent galloyl-based selective modulators targeting multidrug resistance associated protein 1 and P-glycoprotein. J Med Chem (2011) 0.94
Design, synthesis, and 3D QSAR of novel potent and selective aromatase inhibitors. J Med Chem (2004) 0.92
Impact of species-dependent differences on screening, design, and development of MAO B inhibitors. J Med Chem (2006) 0.92
Design, synthesis and pharmacobiological evaluation of novel acrylic acid derivatives acting as lipoxygenase and cyclooxygenase-1 inhibitors with antioxidant and anti-inflammatory activities. Eur J Med Chem (2010) 0.89
Attenuation of autoimmune disease in Fas-deficient mice by treatment with a cytotoxic benzodiazepine. Arthritis Rheum (2003) 0.89
CE can identify small molecules that selectively target soluble oligomers of amyloid beta protein and display antifibrillogenic activity. Electrophoresis (2009) 0.88
Inactivation of the glutamine/amino acid transporter ASCT2 by 1,2,3-dithiazoles: proteoliposomes as a tool to gain insights in the molecular mechanism of action and of antitumor activity. Toxicol Appl Pharmacol (2012) 0.88
Improving quantitative structure-activity relationships through multiobjective optimization. J Chem Inf Model (2009) 0.88
Carbamate prodrug concept for hydroxamate HDAC inhibitors. ChemMedChem (2011) 0.86
Diversity-oriented synthesis-facilitated medicinal chemistry: toward the development of novel antimalarial agents. J Med Chem (2014) 0.83
QSAR and QSPR studies of a highly structured physicochemical domain. J Chem Inf Model (2006) 0.83
Impact of stereospecific intramolecular hydrogen bonding on cell permeability and physicochemical properties. J Med Chem (2014) 0.82
Design, synthesis, and biological evaluation of imidazolyl derivatives of 4,7-disubstituted coumarins as aromatase inhibitors selective over 17-α-hydroxylase/C17-20 lyase. J Med Chem (2011) 0.82
1-, 3- and 8-substituted-9-deazaxanthines as potent and selective antagonists at the human A2B adenosine receptor. Bioorg Med Chem (2008) 0.81
A chemocentric approach to the identification of cancer targets. PLoS One (2012) 0.81
Human recombinant monoamine oxidase B as reliable and efficient enzyme source for inhibitor screening. Bioorg Med Chem (2005) 0.81
Identification of compounds that inhibit growth of 2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine-resistant cancer cells. Mol Cancer Ther (2005) 0.81
Design, synthesis and biological evaluation of coumarin alkylamines as potent and selective dual binding site inhibitors of acetylcholinesterase. Bioorg Med Chem (2012) 0.81
Analysis of X-ray structures of matrix metalloproteinases via chaotic map clustering. BMC Bioinformatics (2010) 0.81
An integrated approach to ligand- and structure-based drug design: development and application to a series of serine protease inhibitors. J Chem Inf Model (2008) 0.80
Coumarin, chromone, and 4(3H)-pyrimidinone novel bicyclic and tricyclic derivatives as antiplatelet agents: synthesis, biological evaluation, and comparative molecular field analysis. Bioorg Med Chem (2003) 0.80
Neuronal nicotinic acetylcholine receptor agonists: pharmacophores, evolutionary QSAR and 3D-QSAR models. Curr Top Med Chem (2004) 0.79
Integration of QSAR models for bioconcentration suitable for REACH. Sci Total Environ (2013) 0.79
Homo- and hetero-bivalent edrophonium-like ammonium salts as highly potent, dual binding site AChE inhibitors. Bioorg Med Chem (2008) 0.79
New serotonin 5-HT(2A), 5-HT(2B), and 5-HT(2C) receptor antagonists: synthesis, pharmacology, 3D-QSAR, and molecular modeling of (aminoalkyl)benzo and heterocycloalkanones. J Med Chem (2002) 0.79
A k-NN algorithm for predicting the oral sub-chronic toxicity in the rat. ALTEX (2014) 0.79
Strategies of multi-objective optimization in drug discovery and development. Expert Opin Drug Discov (2011) 0.79
1,3-Dialkyl-8-(hetero)aryl-9-OH-9-deazaxanthines as potent A2B adenosine receptor antagonists: design, synthesis, structure-affinity and structure-selectivity relationships. Bioorg Med Chem (2008) 0.78
Computer-aided structure-based design of multitarget leads for Alzheimer's disease. J Chem Inf Model (2014) 0.78
Design, synthesis, and biological evaluation of coumarin derivatives tethered to an edrophonium-like fragment as highly potent and selective dual binding site acetylcholinesterase inhibitors. ChemMedChem (2010) 0.78
First selective dual inhibitors of tau phosphorylation and Beta-amyloid aggregation, two major pathogenic mechanisms in Alzheimer's disease. ACS Chem Neurosci (2014) 0.78
Computational methods for the design of potent aromatase inhibitors. Expert Opin Drug Discov (2013) 0.78
Novel N-methylsulfonamide and retro-N-methylsulfonamide derivatives as 17β-hydroxysteroid dehydrogenase type 2 (17β-HSD2) inhibitors with good ADME-related physicochemical parameters. Eur J Med Chem (2013) 0.77
1,3-dialkyl-8-N-substituted benzyloxycarbonylamino-9-deazaxanthines as potent adenosine receptor ligands: Design, synthesis, structure-affinity and structure-selectivity relationships. Bioorg Med Chem (2009) 0.77
Insights into the complex formed by matrix metalloproteinase-2 and alloxan inhibitors: molecular dynamics simulations and free energy calculations. PLoS One (2011) 0.77
An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes. ALTEX (2013) 0.76
Synthesis and biophysical evaluation of arylhydrazono-1H-2-indolinones as β-amyloid aggregation inhibitors. Eur J Med Chem (2010) 0.76
Design, synthesis, and biological evaluation of 2-aminobenzanilide derivatives as potent and selective HDAC inhibitors. ChemMedChem (2012) 0.76
Fine molecular tuning at position 4 of 2H-chromen-2-one derivatives in the search of potent and selective monoamine oxidase B inhibitors. Eur J Med Chem (2013) 0.76
Solid-phase synthesis and insights into structure-activity relationships of safinamide analogues as potent and selective inhibitors of type B monoamine oxidase. J Med Chem (2007) 0.76
Structural insights into monoamine oxidase inhibitory potency and selectivity of 7-substituted coumarins from ligand- and target-based approaches. J Med Chem (2006) 0.76
Distant collaboration in drug discovery: the LINK3D project. J Comput Aided Mol Des (2002) 0.76
Trimethoxybenzanilide-based P-glycoprotein modulators: an interesting case of lipophilicity tuning by intramolecular hydrogen bonding. J Med Chem (2014) 0.76
Design, synthesis and biological evaluation of benzo[e][1,2,4]triazin-7(1H)-one and [1,2,4]-triazino[5,6,1-jk]carbazol-6-one derivatives as dual inhibitors of beta-amyloid aggregation and acetyl/butyryl cholinesterase. Eur J Med Chem (2012) 0.75
Synthesis and biological evaluation of pyridazino[4,3-b]indoles and indeno[1,2-c]pyridazines as new ligands of central and peripheral benzodiazepine receptors. Farmaco (2003) 0.75
Investigation of platelet aggregation inhibitory activity by phenyl amides and esters of piperidinecarboxylic acids. Bioorg Med Chem (2003) 0.75
Synthesis and monoamine oxidase inhibitory activity of new pyridazine-, pyrimidine- and 1,2,4-triazine-containing tricyclic derivatives. J Med Chem (2007) 0.75
Design, synthesis and biological evaluation of 5-hydroxy, 5-substituted-pyrimidine-2,4,6-triones as potent inhibitors of gelatinases MMP-2 and MMP-9. Eur J Med Chem (2012) 0.75
Synthesis, central and peripheral benzodiazepine receptor affinity of pyrazole and pyrazole-containing polycyclic derivatives. Farmaco (2004) 0.75
Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model. J Comput Aided Mol Des (2010) 0.75
Erratum: Structural and conformational determinants of macrocycle cell permeability. Nat Chem Biol (2017) 0.75
Insights into structure-activity relationships from lipophilicity profiles of pyridin-2(1H)-one analogs of the cardiotonic agent milrinone. Eur J Pharm Sci (2005) 0.75
Design, synthesis, and biological evaluation of glycine-based molecular tongs as inhibitors of Abeta1-40 aggregation in vitro. Bioorg Med Chem (2008) 0.75
Synthesis and antibacterial activity of pyridazino[4,3-b]indole-4-carboxylic acids carrying different substituents at N-2. Farmaco (2002) 0.75
Structure activity studies of a novel cytotoxic benzodiazepine. Bioorg Med Chem Lett (2003) 0.75