Published in J Enzyme Inhib Med Chem on November 06, 2014
Collaborative development of predictive toxicology applications. J Cheminform (2010) 1.91
Synthesis and evaluation of the antioxidant and anti-inflammatory activity of novel coumarin-3-aminoamides and their alpha-lipoic acid adducts. Eur J Med Chem (2009) 1.20
Biological studies of new organotin(IV) complexes of thioamide ligands. Eur J Med Chem (2007) 1.11
Synthesis, structural characterization and in vitro cytotoxicity of organotin(IV) derivatives of heterocyclic thioamides, 2-mercaptobenzothiazole, 5-chloro-2-mercaptobenzothiazole, 3-methyl-2-mercaptobenzothiazole and 2-mercaptonicotinic acid. J Inorg Biochem (2003) 1.10
A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes. Bioorg Med Chem (2006) 1.04
New antimony(III) bromide complexes with thioamides: synthesis, characterization, and cytostatic properties. Inorg Chem (2009) 1.02
Communication: synthesis of a novel triphenyltin(IV) derivative of 2- mercaptonicotinic acid with potent cytotoxicity in vitro. Bioinorg Chem Appl (2003) 0.98
Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches. Toxicol Appl Pharmacol (2013) 0.96
The dipole moment, polarizabilities, and first hyperpolarizabilities of HArF. A computational and comparative study. J Am Chem Soc (2004) 0.93
Anti-proliferative and anti-tumor activity of silver(I) compounds. Metallomics (2013) 0.91
Application of 3D QSAR CoMFA/CoMSIA and in silico docking studies on novel renin inhibitors against cardiovascular diseases. Eur J Med Chem (2009) 0.90
Design and synthesis of a novel potent myelin basic protein epitope 87-99 cyclic analogue: enhanced stability and biological properties of mimics render them a potentially new class of immunomodulators. J Med Chem (2005) 0.90
Antagonistic effects of human cyclic MBP(87-99) altered peptide ligands in experimental allergic encephalomyelitis and human T-cell proliferation. J Med Chem (2002) 0.90
Antileishmanial ring-substituted ether phospholipids. J Med Chem (2003) 0.89
QSAR study on para-substituted aromatic sulfonamides as carbonic anhydrase II inhibitors using topological information indices. Bioorg Med Chem (2005) 0.89
Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations. Bioorg Med Chem (2008) 0.89
Development of accurate binding affinity predictions of novel renin inhibitors through molecular docking studies. J Mol Graph Model (2010) 0.88
Crystal structure and antitumor activity of the novel zwitterionic complex of tri-n-butyltin(IV) with 2-thiobarbituric acid. Bioinorg Chem Appl (2008) 0.86
Organotin(IV) derivatives of L-cysteine and their in vitro anti-tumor properties. Bioinorg Chem Appl (2004) 0.85
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
3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors. Bioorg Med Chem Lett (2008) 0.85
Antihypertensive drug valsartan in solution and at the AT1 receptor: conformational analysis, dynamic NMR spectroscopy, in silico docking, and molecular dynamics simulations. J Chem Inf Model (2009) 0.84
In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives. Chem Biol Drug Des (2010) 0.84
Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations. J Comput Aided Mol Des (2011) 0.84
Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-n-propyl-2-thiouracil and its alkyl derivatives. Acta Crystallogr B (2006) 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
Second-generation sulfonamide inhibitors of D-glutamic acid-adding enzyme: activity optimisation with conformationally rigid analogues of D-glutamic acid. Eur J Med Chem (2011) 0.83
In silico drug screening approach for the design of magic bullets: a successful example with anti-HIV fullerene derivatized amino acids. J Chem Inf Model (2009) 0.82
Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques. J Comput Aided Mol Des (2006) 0.82
Comparative biophysical studies of sartan class drug molecules losartan and candesartan (CV-11974) with membrane bilayers. J Phys Chem B (2011) 0.82
Large changes of static electric properties induced by hydrogen bonding: an ab initio study of linear HCN oligomers. J Phys Chem A (2011) 0.81
The application of 3D-QSAR studies for novel cannabinoid ligands substituted at the C1' position of the alkyl side chain on the structural requirements for binding to cannabinoid receptors CB1 and CB2. J Med Chem (2007) 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
1H NMR-based protocol for the detection of adulterations of refined olive oil with refined hazelnut oil. J Agric Food Chem (2009) 0.81
Pressure-tuning Raman spectra of diiodine thioamide compounds: models for antithyroid drug activity. Bioinorg Chem Appl (2006) 0.81
3D-Quantitative structure-activity relationships of synthetic antileishmanial ring-substituted ether phospholipids. Bioorg Med Chem (2006) 0.81
A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis. Mol Divers (2006) 0.81
Functionalized 4-hydroxy coumarins: novel synthesis, crystal structure and DFT calculations. Molecules (2011) 0.81
The modulation of thermal properties of vinblastine by cholesterol in membrane bilayers. Biochim Biophys Acta (2004) 0.81
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene. J Chem Phys (2010) 0.80
Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors. Mol Divers (2009) 0.80
A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis. Mol Divers (2009) 0.80
Authenticity of the traditional cypriot spirit "zivania" on the basis of metal content using a combination of coupled plasma spectroscopy and statistical analysis. J Agric Food Chem (2003) 0.80
A contribution to the drug resistance mechanism of darunavir, amprenavir, indinavir, and saquinavir complexes with HIV-1 protease due to flap mutation I50V: a systematic MM-PBSA and thermodynamic integration study. J Chem Inf Model (2013) 0.80
Synthesis, structural characterization, and biological studies of new antimony(III) complexes with thiones. The influence of the solvent on the geometry of the complexes. Inorg Chem (2007) 0.80
Combined 3D QSAR and molecular docking studies to reveal novel cannabinoid ligands with optimum binding activity. Bioorg Med Chem Lett (2007) 0.79
Novel 2-thioxothiazolidin-4-one inhibitors of bacterial MurD ligase targeting D-Glu- and diphosphate-binding sites. Eur J Med Chem (2011) 0.79
Binding conformation of 2-oxoamide inhibitors to group IVA cytosolic phospholipase A2 determined by molecular docking combined with molecular dynamics. J Chem Inf Model (2012) 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
A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs. Mol Divers (2009) 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
Structure elucidation and conformational properties of eprosartan, a non peptide angiotensin II AT1 antagonist. J Pharm Biomed Anal (2002) 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
Systematic molecular dynamics, MM-PBSA, and ab initio approaches to the saquinavir resistance mechanism in HIV-1 PR due to 11 double and multiple mutations. J Phys Chem B (2014) 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
Interactions of the dipeptide paralysin beta-Ala-Tyr and the aminoacid Glu with phospholipid bilayers. Biochim Biophys Acta (2007) 0.78
Electronic structure, bonding, spectra, and linear and nonlinear electric properties of Ti@C28. J Phys Chem A (2011) 0.78
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. J Comput Chem (2013) 0.78
Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives. J Chem Phys (2009) 0.78
Dual inhibitors for aspartic proteases HIV-1 PR and renin: advancements in AIDS-hypertension-diabetes linkage via molecular dynamics, inhibition assays, and binding free energy calculations. J Med Chem (2012) 0.78
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
Facile and efficient syntheses of a series of N-benzyl and N-biphenylmethyl substituted imidazole derivatives based on (E)-urocanic acid, as angiotensin II AT1 receptor blockers. Molecules (2013) 0.77
Elucidation of conformational states, dynamics, and mechanism of binding in human κ-opioid receptor complexes. J Chem Inf Model (2014) 0.77
Nonlinear optical properties of ferrocene- and porphyrin-[60]fullerene dyads. Chemphyschem (2007) 0.77
Structure elucidation and conformational study of V8: a novel synthetic non peptide AT(1) antagonist. J Pharm Biomed Anal (2005) 0.77