Published in J Comput Aided Mol Des on May 09, 2006
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Molecular docking and 3D QSAR studies on 1-amino-2-phenyl-4-(piperidin-1-yl)-butanes based on the structural modeling of human CCR5 receptor. Bioorg Med Chem (2004) 0.81
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A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes. Bioorg Med Chem (2006) 1.04
Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches. Toxicol Appl Pharmacol (2013) 0.96
QSAR study on para-substituted aromatic sulfonamides as carbonic anhydrase II inhibitors using topological information indices. Bioorg Med Chem (2005) 0.89
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
Coordination behavior of 3-ethoxycarbonyltetronic acid towards Cu(II) and Co(II) metal ions. Bioinorg Chem Appl (2009) 0.86
Ligand-based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks. Eur J Med Chem (2010) 0.85
In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives. Chem Biol Drug Des (2010) 0.84
Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure. Bioorg Med Chem (2007) 0.84
A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas. Eur J Med Chem (2008) 0.83
Two-step total syntheses of canthin-6-one alkaloids: new one-pot sequential Pd-catalyzed Suzuki-Miyaura coupling and Cu-catalyzed amidation reaction. Org Lett (2010) 0.82
Functionalized 4-hydroxy coumarins: novel synthesis, crystal structure and DFT calculations. Molecules (2011) 0.81
New regiospecific isothiazole C-C coupling chemistry. Org Biomol Chem (2006) 0.81
Rational design, efficient syntheses and biological evaluation of N,N'-symmetrically bis-substituted butylimidazole analogs as a new class of potent Angiotensin II receptor blockers. Eur J Med Chem (2013) 0.81
A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis. Mol Divers (2006) 0.81
Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors. Mol Divers (2009) 0.80
Characterization and magnetic properties of a "super stable" radical 1,3-diphenyl-7-trifluoromethyl-1,4-dihydro-1,2,4-benzotriazin-4-yl. J Org Chem (2011) 0.80
A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs. Mol Divers (2009) 0.79
A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors. J Mol Model (2007) 0.79
Three-step synthesis of ethyl canthinone-3-carboxylates from ethyl 4-bromo-6-methoxy-1,5-naphthyridine-3-carboxylate via a Pd-catalyzed Suzuki-Miyaura coupling and a Cu-catalyzed amidation reaction. J Org Chem (2011) 0.79
Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening. J Comput Aided Mol Des (2007) 0.78
Design and synthesis of novel quinolinone-3-aminoamides and their alpha-lipoic acid adducts as antioxidant and anti-inflammatory agents. J Med Chem (2007) 0.78
Molecular modeling on pyrimidine-urea inhibitors of TNF-α production: an integrated approach using a combination of molecular docking, classification techniques, and 3D-QSAR CoMSIA. J Chem Inf Model (2012) 0.78
Silver-mediated palladium-catalyzed direct C-H arylation of 3-bromoisothiazole-4-carbonitrile. Org Lett (2011) 0.77
Comparative study of the AT₁ receptor prodrug antagonist candesartan cilexetil with other sartans on the interactions with membrane bilayers. Biochim Biophys Acta (2012) 0.77
Synthesis of fused 1,2,4-dithiazines and 1,2,3,5-trithiazepines. J Org Chem (2014) 0.77
Regiospecific Suzuki coupling of 3,5-dichloroisothiazole-4-carbonitrile. Org Biomol Chem (2003) 0.75
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
One-step conversion of 2-amino-N'-arylbenzamidines into 3-aryl-4-imino-3,4-dihydroquinazoline-2-carbonitriles using 4,5-dichloro-1,2,3-dithiazolium chloride. J Org Chem (2013) 0.75
A DFT study of the ground state multiplicities of linear vs angular polyheteroacenes. J Am Chem Soc (2004) 0.75
Prediction of toxicity using a novel RBF neural network training methodology. J Mol Model (2005) 0.75
The reaction of 4,5-dichloro-1,2,3-dithiazolium chloride with sulfimides: a new synthesis of N-aryl-1,2,3-dithiazolimines. Molecules (2009) 0.75
Some cyclization reactions of 1,3-diphenylbenzo[e][1,2,4]triazin-7(1H)-one: preparation and computational analysis of non symmetrical zwitterionic biscyanines. Org Biomol Chem (2012) 0.75
Solid-phase synthesis of optically active substituted 2 aminofuranones using an activated carbonate linker. Molecules (2009) 0.75
Searching for novel Janus kinase-2 inhibitors using a combination of pharmacophore modeling, 3D QSAR studies and virtual screening. Mini Rev Med Chem (2016) 0.75
Stability and binding effects of silver(I) complexes at lipoxygenase-1. J Enzyme Inhib Med Chem (2014) 0.75
Ring contraction of 1,3-diphenylbenzo[1,2,4]triazinyl radicals to 1,2-diphenylbenzimidazoles. Org Biomol Chem (2014) 0.75
Structural, magnetic, and computational correlations of some imidazolo-fused 1,2,4-benzotriazinyl radicals. Chemistry (2014) 0.75
An efficient route to 3-aryl-substituted quinolin-2-one and 1,8-naphthyridin-2-one derivatives of pharmaceutical interest. J Org Chem (2003) 0.75
Ultrasound assisted catalytic wet peroxide oxidation of phenol: kinetics and intraparticle diffusion effects. Ultrason Sonochem (2004) 0.75
Synthesis of 7-aryl/heteraryl-1,3-diphenyl-1,2,4-benzotriazinyls via palladium catalyzed Stille and Suzuki-Miyaura reactions. Org Biomol Chem (2011) 0.75
3,4,5-triarylisothiazoles via C-C coupling chemistry. Org Biomol Chem (2007) 0.75
A simulated annealing algorithm for prioritized multiobjective optimization--implementation in an adaptive model predictive control configuration. IEEE Trans Syst Man Cybern B Cybern (2007) 0.75
Consensus Predictive Model for the prediction of Human K562 Cell Growth Inhibition through Enalos Cloud Platform. ChemMedChem (2017) 0.75
A Fast and Efficient Method for Training Categorical Radial Basis Function Networks. IEEE Trans Neural Netw Learn Syst (2016) 0.75
A novel RBF neural network training methodology to predict toxicity to Vibrio fischeri. Mol Divers (2006) 0.75
Ruthenium-catalyzed selective hydrogenation of bis-arylidene tetramic acids. Application to the synthesis of novel structurally diverse pyrrolidine-2,4-diones. Molecules (2011) 0.75
An integer programming approach for optimal drug dose computation. Comput Methods Programs Biomed (2012) 0.75
Rational drug design paradigms: the odyssey for designing better drugs. Comb Chem High Throughput Screen (2015) 0.75
Ferromagnetic interactions in a 1D alternating linear chain of π-stacked 1,3-diphenyl-7-(thien-2-yl)-1,4-dihydro-1,2,4-benzotriazin-4-yl radicals. Chemistry (2012) 0.75
Reactions of tetracyanoethylene with N'-arylbenzamidines: a route to 2-phenyl-3H-imidazo[4,5-b]quinoline-9-carbonitriles. J Org Chem (2013) 0.75
Palladium catalyzed C-C coupling reactions of 3,5-dichloro-4H-1,2,6-thiadiazin-4-one. Org Lett (2011) 0.75
Spin-triplet excitons in 1,3-diphenyl-7-(fur-2-yl)-1,4-dihydro-1,2,4-benzotriazin-4-yl. Chem Commun (Camb) (2013) 0.75
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Degradation of 4-hydroxybenzoic acid by combined ultrasound irradiation and catalytic wet peroxide oxidation. Ultrason Sonochem (2004) 0.75
From Blatter radical to 7-substituted 1,3-diphenyl-1,4-dihydrothiazolo[5',4':4,5]benzo[1,2-e][1,2,4]triazin-4-yls: toward multifunctional materials. Org Lett (2012) 0.75
Antiferromagnetic interactions in 1D Heisenberg linear chains of 7-(4-fluorophenyl) and 7-phenyl-substituted 1,3-diphenyl-1,4-dihydro-1,2,4-benzotriazin-4-yl radicals. Chemistry (2012) 0.75
Selective Stille coupling reactions of 3-chloro-5-halo(pseudohalo)-4H-1,2,6-thiadiazin-4-ones. Org Lett (2011) 0.75
Variable selection in nonlinear modeling based on RBF networks and evolutionary computation. Int J Neural Syst (2010) 0.75
Synthesis and properties of imidazolo-fused benzotriazinyl radicals. Org Biomol Chem (2013) 0.75
Route to benzo- and pyrido-fused 1,2,4-triazinyl radicals via N'-(het)aryl-N'-[2-nitro(het)aryl]hydrazides. J Org Chem (2013) 0.75