Published in J Chem Inf Model on April 02, 2014
Evaluation of OASIS QSAR Models Using ToxCast™ in Vitro Estrogen and Androgen Receptor Binding Data and Application in an Integrated Endocrine Screening Approach. Environ Health Perspect (2016) 0.75
Discriminating agonist and antagonist ligands of the nuclear receptors using 3D-pharmacophores. J Cheminform (2016) 0.75
Cytoplasmic steps of peptidoglycan biosynthesis. FEMS Microbiol Rev (2008) 2.33
Recent advances in design, synthesis and biological activity of aminoalkylsulfonates and sulfonamidopeptides. Curr Med Chem (2004) 1.16
Discovery of novel 5-benzylidenerhodanine and 5-benzylidenethiazolidine-2,4-dione inhibitors of MurD ligase. J Med Chem (2010) 1.15
Synthesis and biological evaluation of (6- and 7-phenyl) coumarin derivatives as selective nonsteroidal inhibitors of 17β-hydroxysteroid dehydrogenase type 1. J Med Chem (2010) 1.10
Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems. Philos Trans R Soc Lond B Biol Sci (2006) 0.99
Novel mechanism of cathepsin B inhibition by antibiotic nitroxoline and related compounds. ChemMedChem (2011) 0.97
Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues. FEBS Lett (2010) 0.95
Structural and functional characterization of enantiomeric glutamic acid derivatives as potential transition state analogue inhibitors of MurD ligase. J Mol Biol (2007) 0.95
Novel naphthalene-N-sulfonyl-D-glutamic acid derivatives as inhibitors of MurD, a key peptidoglycan biosynthesis enzyme. J Med Chem (2008) 0.92
Discovery of novel benzene 1,3-dicarboxylic acid inhibitors of bacterial MurD and MurE ligases by structure-based virtual screening approach. Bioorg Med Chem Lett (2009) 0.92
Biochemical characterization and physiological properties of Escherichia coli UDP-N-acetylmuramate:L-alanyl-gamma-D-glutamyl-meso-diaminopimelate ligase. J Bacteriol (2007) 0.92
5-Benzylidenethiazolidin-4-ones as multitarget inhibitors of bacterial Mur ligases. ChemMedChem (2010) 0.91
Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum. J Chem Phys (2007) 0.90
Phosphorylated hydroxyethylamines as novel inhibitors of the bacterial cell wall biosynthesis enzymes MurC to MurF. Bioorg Chem (2009) 0.88
Design, synthesis, and evaluation of new thiadiazole-based direct inhibitors of enoyl acyl carrier protein reductase (InhA) for the treatment of tuberculosis. J Med Chem (2014) 0.88
False positives in the early stages of drug discovery. Curr Med Chem (2010) 0.87
Design and synthesis of new hydroxyethylamines as inhibitors of D-alanyl-D-lactate ligase (VanA) and D-alanyl-D-alanine ligase (DdlB). Bioorg Med Chem Lett (2009) 0.87
New noncovalent inhibitors of penicillin-binding proteins from penicillin-resistant bacteria. PLoS One (2011) 0.87
Diazenedicarboxamides as inhibitors of D-alanine-D-alanine ligase (Ddl). Bioorg Med Chem Lett (2007) 0.86
Cinnamic acids as new inhibitors of 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3). Mol Cell Endocrinol (2005) 0.86
Bioactivation potential of thiophene-containing drugs. Chem Res Toxicol (2014) 0.86
Carcinogenicity of acrylamide: a computational study. J Agric Food Chem (2008) 0.86
Discovery of new inhibitors of the bacterial peptidoglycan biosynthesis enzymes MurD and MurF by structure-based virtual screening. Bioorg Med Chem (2009) 0.85
Design, synthesis and structure-activity relationships of new phosphinate inhibitors of MurD. Bioorg Med Chem Lett (2005) 0.84
New 5-benzylidenethiazolidin-4-one inhibitors of bacterial MurD ligase: design, synthesis, crystal structures, and biological evaluation. Eur J Med Chem (2011) 0.84
Flavonoids and cinnamic acid derivatives as inhibitors of 17beta-hydroxysteroid dehydrogenase type 1. Mol Cell Endocrinol (2008) 0.84
Chemical reactivity as a tool to study carcinogenicity: reaction between chloroethylene oxide and guanine. J Org Chem (2006) 0.84
Novel inhibitors of trihydroxynaphthalene reductase with antifungal activity identified by ligand-based and structure-based virtual screening. J Chem Inf Model (2011) 0.83
Recent advances in the synthesis and applications of reduced amide pseudopeptides. Curr Med Chem (2009) 0.83
Selective inhibitors of aldo-keto reductases AKR1C1 and AKR1C3 discovered by virtual screening of a fragment library. J Med Chem (2012) 0.83
Structure-based design of a new series of D-glutamic acid based inhibitors of bacterial UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase (MurD). J Med Chem (2011) 0.83
Guanine alkylation by the potent carcinogen aflatoxin B1: quantum chemical calculations. Chem Res Toxicol (2007) 0.83
Discovery, biological evaluation, and crystal structure of a novel nanomolar selective butyrylcholinesterase inhibitor. J Med Chem (2014) 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
Phosphinate inhibitors of UDP-N-acetylmuramoyl-L-alanyl-D-glutamate: L-lysine ligase (MurE). Arch Pharm (Weinheim) (2007) 0.82
Exploration of the chemical space of novel naphthalene-sulfonamide and anthranilic Acid-based inhibitors of penicillin-binding proteins. Acta Chim Slov (2012) 0.82
Phytoestrogens as inhibitors of the human progesterone metabolizing enzyme AKR1C1. Mol Cell Endocrinol (2006) 0.82
Melanin is crucial for growth of the black yeast Hortaea werneckii in its natural hypersaline environment. Fungal Biol (2013) 0.81
Redox-based inactivation of cysteine cathepsins by compounds containing the 4-aminophenol moiety. PLoS One (2011) 0.81
Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine. Proteins (2014) 0.81
Mutagenicity and DNA damage of bisphenol A and its structural analogues in HepG2 cells. Arh Hig Rada Toksikol (2013) 0.81
Novel toll-like receptor 4 (TLR4) antagonists identified by structure- and ligand-based virtual screening. Eur J Med Chem (2013) 0.81
N-Benzoyl anthranilic acid derivatives as selective inhibitors of aldo-keto reductase AKR1C3. Bioorg Med Chem Lett (2012) 0.81
Cathepsin X cleavage of the beta2 integrin regulates talin-binding and LFA-1 affinity in T cells. J Leukoc Biol (2011) 0.80
New cyclopentane derivatives as inhibitors of steroid metabolizing enzymes AKR1C1 and AKR1C3. Eur J Med Chem (2009) 0.80
Synthesis and biological evaluation of new glutamic acid-based inhibitors of MurD ligase. Bioorg Med Chem Lett (2008) 0.80
Development of new cathepsin B inhibitors: combining bioisosteric replacements and structure-based design to explore the structure-activity relationships of nitroxoline derivatives. J Med Chem (2013) 0.80
6-Arylpyrido[2,3-d]pyrimidines as novel ATP-competitive inhibitors of bacterial D-alanine:D-alanine ligase. PLoS One (2012) 0.80
Virtual screening for potential inhibitors of bacterial MurC and MurD ligases. J Mol Model (2011) 0.80
Structure-activity relationships of new cyanothiophene inhibitors of the essential peptidoglycan biosynthesis enzyme MurF. Eur J Med Chem (2013) 0.80
Hydrogen bond dynamics of histamine monocation in aqueous solution: Car-Parrinello molecular dynamics and vibrational spectroscopy study. J Phys Chem B (2011) 0.80
MurD enzymes from different bacteria: evaluation of inhibitors. Biochem Pharmacol (2012) 0.79
Flavonoids and cinnamic acid esters as inhibitors of fungal 17beta-hydroxysteroid dehydrogenase: a synthesis, QSAR and modelling study. Bioorg Med Chem (2006) 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
Design and synthesis of novel N-benzylidenesulfonohydrazide inhibitors of MurC and MurD as potential antibacterial agents. Molecules (2008) 0.79
Atomic volume as a descriptor for carbon electronic structure and stability. J Org Chem (2011) 0.78
MurD enzymes: some recent developments. Biomol Concepts (2013) 0.78
Discovery of new inhibitors of D-alanine:D-alanine ligase by structure-based virtual screening. J Med Chem (2008) 0.78
Microwave catalysis through rotationally hot reactive species. J Phys Chem A (2007) 0.78
Discovery of new inhibitors of aldo-keto reductase 1C1 by structure-based virtual screening. Mol Cell Endocrinol (2008) 0.78
Small molecule inhibitors of peptidoglycan synthesis targeting the lipid II precursor. Biochem Pharmacol (2011) 0.78
Novel inhibitors of beta-ketoacyl-ACP reductase from Escherichia coli. Chem Biol Interact (2008) 0.78
Reaction between ellagic acid and an ultimate carcinogen. J Chem Inf Model (2005) 0.78
Discovery of highly potent, nonsteroidal 17β-hydroxysteroid dehydrogenase type 1 inhibitors by virtual high-throughput screening. J Steroid Biochem Mol Biol (2011) 0.78
Inhibition of endopeptidase and exopeptidase activity of cathepsin B impairs extracellular matrix degradation and tumour invasion. Biol Chem (2016) 0.77
2,3-Diarylpropenoic acids as selective non-steroidal inhibitors of type-5 17β-hydroxysteroid dehydrogenase (AKR1C3). Eur J Med Chem (2013) 0.77
Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study. J Phys Chem A (2008) 0.77
Infrared spectrum of 4-methoxypicolinic acid N-oxide: computation of asymmetric O-H stretching band. J Chem Inf Model (2007) 0.77
Selective cytotoxicity of amidinopiperidine based compounds towards Burkitt's lymphoma cells involves proteasome inhibition. PLoS One (2012) 0.77
Development of screening assays and discovery of initial inhibitors of pneumococcal peptidoglycan deacetylase PgdA. Biochem Pharmacol (2011) 0.77
Structural characterization and biological evaluation of a clioquinol-ruthenium complex with copper-independent antileukaemic activity. Dalton Trans (2014) 0.77
New lipophilic phthalimido- and 3-phenoxybenzyl sulfonates: inhibition of antigen 85C mycolyltransferase activity and cytotoxicity. J Enzyme Inhib Med Chem (2006) 0.77
Ellipticines and 9-acridinylamines as inhibitors of D-alanine:D-alanine ligase. Bioorg Med Chem (2011) 0.77
The influence of differential processing of procathepsin H on its aminopeptidase activity, secretion and subcellular localization in human cell lines. Eur J Cell Biol (2012) 0.77
Discovery and kinetic evaluation of 6-substituted 4-benzylthio-1,3,5-triazin-2(1H)-ones as inhibitors of cathepsin B. Eur J Med Chem (2011) 0.77
Guanine alkylation by ethylene oxide: calculation of chemical reactivity. J Phys Chem A (2006) 0.77
Reactivity of bisphenol A-3,4-quinone with DNA. A quantum chemical study. Toxicol In Vitro (2011) 0.77