PubRank

Hualiang Jiang

Author PubWeight™ 297.15‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 Sphingosine-1-phosphate is a missing cofactor for the E3 ubiquitin ligase TRAF2. Nature 2010 3.59
2 Structure of the CCR5 chemokine receptor-HIV entry inhibitor maraviroc complex. Science 2013 3.17
3 Predicting protein-protein interactions based only on sequences information. Proc Natl Acad Sci U S A 2007 3.06
4 Molecular mimicry regulates ABA signaling by SnRK2 kinases and PP2C phosphatases. Science 2011 2.52
5 Thymine DNA glycosylase specifically recognizes 5-carboxylcytosine-modified DNA. Nat Chem Biol 2012 2.45
6 PDTD: a web-accessible protein database for drug target identification. BMC Bioinformatics 2008 2.35
7 TarFisDock: a web server for identifying drug targets with docking approach. Nucleic Acids Res 2006 2.26
8 The 2009 pandemic H1N1 neuraminidase N1 lacks the 150-cavity in its active site. Nat Struct Mol Biol 2010 1.98
9 Structural basis for molecular recognition at serotonin receptors. Science 2013 1.86
10 Mechanically induced titin kinase activation studied by force-probe molecular dynamics simulations. Biophys J 2004 1.70
11 Halogen bonding--a novel interaction for rational drug design? J Med Chem 2009 1.68
12 A nonproton ligand sensor in the acid-sensing ion channel. Neuron 2010 1.52
13 PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach. Nucleic Acids Res 2010 1.50
14 Structural basis for the regulation of cysteine-protease activity by a new class of protease inhibitors in Plasmodium. Structure 2011 1.46
15 Crystal structure of HAb18G/CD147: implications for immunoglobulin superfamily homophilic adhesion. J Biol Chem 2008 1.38
16 A yeast two-hybrid technology-based system for the discovery of PPARgamma agonist and antagonist. Anal Biochem 2004 1.29
17 Conformational transition of amyloid beta-peptide. Proc Natl Acad Sci U S A 2005 1.28
18 Structure-based discovery of inhibitors of the YycG histidine kinase: new chemical leads to combat Staphylococcus epidermidis infections. BMC Microbiol 2006 1.27
19 [6]-Gingerol suppresses colon cancer growth by targeting leukotriene A4 hydrolase. Cancer Res 2009 1.26
20 Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation. Protein Sci 2006 1.25
21 Virtual screening on natural products for discovering active compounds and target information. Curr Med Chem 2003 1.25
22 Structural and functional analysis of laninamivir and its octanoate prodrug reveals group specific mechanisms for influenza NA inhibition. PLoS Pathog 2011 1.25
23 Protein cysteine phosphorylation of SarA/MgrA family transcriptional regulators mediates bacterial virulence and antibiotic resistance. Proc Natl Acad Sci U S A 2012 1.18
24 Inherent dynamics of the acid-sensing ion channel 1 correlates with the gating mechanism. PLoS Biol 2009 1.17
25 Enterovirus 71 and coxsackievirus A16 3C proteases: binding to rupintrivir and their substrates and anti-hand, foot, and mouth disease virus drug design. J Virol 2011 1.16
26 Cinanserin is an inhibitor of the 3C-like proteinase of severe acute respiratory syndrome coronavirus and strongly reduces virus replication in vitro. J Virol 2005 1.15
27 Quorum-sensing agr mediates bacterial oxidation response via an intramolecular disulfide redox switch in the response regulator AgrA. Proc Natl Acad Sci U S A 2012 1.11
28 Structural basis for catalytic and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ). J Biol Chem 2007 1.11
29 Arctigenin effectively ameliorates memory impairment in Alzheimer's disease model mice targeting both β-amyloid production and clearance. J Neurosci 2013 1.10
30 pH-dependent conformational flexibility of the SARS-CoV main proteinase (M(pro)) dimer: molecular dynamics simulations and multiple X-ray structure analyses. J Mol Biol 2005 1.09
31 Structural and functional characterization of Falcipain-2, a hemoglobinase from the malarial parasite Plasmodium falciparum. J Biol Chem 2006 1.09
32 Conformational dynamics of the nicotinic acetylcholine receptor channel: a 35-ns molecular dynamics simulation study. J Am Chem Soc 2005 1.07
33 AL3810, a multi-tyrosine kinase inhibitor, exhibits potent anti-angiogenic and anti-tumour activity via targeting VEGFR, FGFR and PDGFR. J Cell Mol Med 2012 1.06
34 Ligand-binding regulation of LXR/RXR and LXR/PPAR heterodimerizations: SPR technology-based kinetic analysis correlated with molecular dynamics simulation. Protein Sci 2005 1.06
35 Induced-fit or preexisting equilibrium dynamics? Lessons from protein crystallography and MD simulations on acetylcholinesterase and implications for structure-based drug design. Protein Sci 2008 1.05
36 Mechanics of channel gating of the nicotinic acetylcholine receptor. PLoS Comput Biol 2008 1.05
37 Computational drug discovery. Acta Pharmacol Sin 2012 1.04
38 Malonyl-CoA: acyl carrier protein transacylase from Helicobacter pylori: Crystal structure and its interaction with acyl carrier protein. Protein Sci 2007 1.04
39 Nucleocapsid protein of SARS coronavirus tightly binds to human cyclophilin A. Biochem Biophys Res Commun 2004 1.03
40 Extensive crosstalk between O-GlcNAcylation and phosphorylation regulates Akt signaling. PLoS One 2012 1.03
41 Site of metabolism prediction for six biotransformations mediated by cytochromes P450. Bioinformatics 2009 1.03
42 Residues Asp164 and Glu165 at the substrate entryway function potently in substrate orientation of alanine racemase from E. coli: Enzymatic characterization with crystal structure analysis. Protein Sci 2008 1.02
43 Detailed mechanism for AmtB conducting NH4+/NH3: molecular dynamics simulations. Biophys J 2006 1.02
44 Brownian dynamics simulations of the recognition of the scorpion toxin P05 with the small-conductance calcium-activated potassium channels. J Mol Biol 2002 1.02
45 Mutation of Gly-11 on the dimer interface results in the complete crystallographic dimer dissociation of severe acute respiratory syndrome coronavirus 3C-like protease: crystal structure with molecular dynamics simulations. J Biol Chem 2007 1.01
46 Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding. Sci Rep 2013 1.01
47 Gene expression module-based chemical function similarity search. Nucleic Acids Res 2008 1.01
48 Discovering potent small molecule inhibitors of cyclophilin A using de novo drug design approach. J Med Chem 2009 1.01
49 Brownian dynamics simulations of the recognition of the scorpion toxin maurotoxin with the voltage-gated potassium ion channels. Biophys J 2002 1.00
50 GAsDock: a new approach for rapid flexible docking based on an improved multi-population genetic algorithm. Bioorg Med Chem Lett 2004 1.00
51 The gating charge pathway of an epilepsy-associated potassium channel accommodates chemical ligands. Cell Res 2013 1.00
52 PDE5 inhibitor promotes melanin synthesis through the PKG pathway in B16 melanoma cells. J Cell Biochem 2012 1.00
53 ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method. Bioinformatics 2013 0.99
54 Chimmitecan, a novel 9-substituted camptothecin, with improved anticancer pharmacologic profiles in vitro and in vivo. Clin Cancer Res 2007 0.99
55 Computational simulations of interactions of scorpion toxins with the voltage-gated potassium ion channel. Biophys J 2004 0.98
56 Biochemical characterization and inhibitor discovery of shikimate dehydrogenase from Helicobacter pylori. FEBS J 2006 0.98
57 Danshen extract 15,16-dihydrotanshinone I functions as a potential modulator against metabolic syndrome through multi-target pathways. J Steroid Biochem Mol Biol 2010 0.97
58 Molecular dynamics simulations on SDF-1alpha: binding with CXCR4 receptor. Biophys J 2003 0.97
59 Severe acute respiratory syndrome coronavirus 3C-like proteinase N terminus is indispensable for proteolytic activity but not for enzyme dimerization. Biochemical and thermodynamic investigation in conjunction with molecular dynamics simulations. J Biol Chem 2004 0.97
60 Steered molecular dynamics simulation on the binding of NNRTI to HIV-1 RT. Biophys J 2003 0.97
61 Conformational transition pathway in the allosteric process of human glucokinase. Proc Natl Acad Sci U S A 2006 0.97
62 How does huperzine A enter and leave the binding gorge of acetylcholinesterase? Steered molecular dynamics simulations. J Am Chem Soc 2003 0.96
63 Flexibility of aromatic residues in the active-site gorge of acetylcholinesterase: X-ray versus molecular dynamics. Biophys J 2008 0.95
64 Inhibition of GPR40 protects MIN6 β cells from palmitate-induced ER stress and apoptosis. J Cell Biochem 2012 0.95
65 Two adjacent mutations on the dimer interface of SARS coronavirus 3C-like protease cause different conformational changes in crystal structure. Virology 2009 0.95
66 Binding analyses between Human PPARgamma-LBD and ligands. Eur J Biochem 2004 0.95
67 Indole derivatives as potent inhibitors of 5-lipoxygenase: design, synthesis, biological evaluation, and molecular modeling. Bioorg Med Chem Lett 2007 0.95
68 Iron deprivation suppresses hepatocellular carcinoma growth in experimental studies. Clin Cancer Res 2011 0.94
69 Three flavonoids targeting the beta-hydroxyacyl-acyl carrier protein dehydratase from Helicobacter pylori: crystal structure characterization with enzymatic inhibition assay. Protein Sci 2008 0.94
70 Possible pathway(s) of metyrapone egress from the active site of cytochrome P450 3A4: a molecular dynamics simulation. Drug Metab Dispos 2007 0.94
71 Discovery of selective inhibitors against EBNA1 via high throughput in silico virtual screening. PLoS One 2010 0.94
72 Probing ligand binding modes of human cytochrome P450 2J2 by homology modeling, molecular dynamics simulation, and flexible molecular docking. Proteins 2008 0.94
73 D-Alanine:D-alanine ligase as a new target for the flavonoids quercetin and apigenin. Int J Antimicrob Agents 2008 0.94
74 Free energy landscape for the binding process of Huperzine A to acetylcholinesterase. Proc Natl Acad Sci U S A 2013 0.93
75 Molecular determinants of magnolol targeting both RXRα and PPARγ. PLoS One 2011 0.93
76 C-X...H contacts in biomolecular systems: how they contribute to protein-ligand binding affinity. J Phys Chem B 2009 0.92
77 Dynamic PIP2 interactions with voltage sensor elements contribute to KCNQ2 channel gating. Proc Natl Acad Sci U S A 2013 0.92
78 Naturally occurring homoisoflavonoids function as potent protein tyrosine kinase inhibitors by c-Src-based high-throughput screening. J Med Chem 2008 0.92
79 Identification of novel falcipain-2 inhibitors as potential antimalarial agents through structure-based virtual screening. J Med Chem 2009 0.92
80 Carboxyl terminus of severe acute respiratory syndrome coronavirus nucleocapsid protein: self-association analysis and nucleic acid binding characterization. Biochemistry 2006 0.92
81 D77, one benzoic acid derivative, functions as a novel anti-HIV-1 inhibitor targeting the interaction between integrase and cellular LEDGF/p75. Biochem Biophys Res Commun 2008 0.92
82 Possible pathway(s) of testosterone egress from the active site of cytochrome P450 2B1: a steered molecular dynamics simulation. Drug Metab Dispos 2005 0.91
83 Danthron functions as a retinoic X receptor antagonist by stabilizing tetramers of the receptor. J Biol Chem 2010 0.91
84 A series of alpha-heterocyclic carboxaldehyde thiosemicarbazones inhibit topoisomerase IIalpha catalytic activity. J Med Chem 2010 0.91
85 DrugViz: a Cytoscape plugin for visualizing and analyzing small molecule drugs in biological networks. Bioinformatics 2008 0.91
86 Development of cell-active N6-methyladenosine RNA demethylase FTO inhibitor. J Am Chem Soc 2012 0.91
87 X-ray crystallographic and enzymatic analyses of shikimate dehydrogenase from Staphylococcus epidermidis. FEBS J 2009 0.91
88 Dynamic mechanism of E2020 binding to acetylcholinesterase: a steered molecular dynamics simulation. J Phys Chem B 2005 0.91
89 Farnesyltransferase pharmacophore model derived from diverse classes of inhibitors. Bioorg Med Chem Lett 2006 0.90
90 The effect of the potential PhoQ histidine kinase inhibitors on Shigella flexneri virulence. PLoS One 2011 0.90
91 Discovering potassium channel blockers from synthetic compound database by using structure-based virtual screening in conjunction with electrophysiological assay. J Med Chem 2007 0.90
92 Structure-activity relationship and substrate-dependent phenomena in effects of ginsenosides on activities of drug-metabolizing P450 enzymes. PLoS One 2008 0.90
93 A simple and convenient copper-catalyzed tandem synthesis of quinoline-2-carboxylates at room temperature. J Org Chem 2009 0.90
94 Pharmacophore-based virtual screening and biological evaluation of small molecule inhibitors for protein arginine methylation. J Med Chem 2012 0.90
95 Diastereoselective Michael reaction of chiral nickel(II) glycinate with nitroalkenes for asymmetric synthesis of β-substituted α,γ-diaminobutyric acid derivatives in water. Amino Acids 2011 0.90
96 Dynamic mechanism for the autophosphorylation of CheA histidine kinase: molecular dynamics simulations. J Am Chem Soc 2005 0.89
97 SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening. J Chem Inf Model 2011 0.89
98 Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations. Acta Crystallogr D Biol Crystallogr 2011 0.89
99 Syntheses of triazole-modified zanamivir analogues via click chemistry and anti-AIV activities. Bioorg Med Chem Lett 2006 0.89
100 DC260126: a small-molecule antagonist of GPR40 that protects against pancreatic β-Cells dysfunction in db/db mice. PLoS One 2013 0.89
101 Neuraminidase pharmacophore model derived from diverse classes of inhibitors. Bioorg Med Chem Lett 2006 0.89
102 Characterization and inhibitor discovery of one novel malonyl-CoA: acyl carrier protein transacylase (MCAT) from Helicobacter pylori. FEBS Lett 2006 0.89
103 Design, synthesis, and interaction study of quinazoline-2(1H)-thione derivatives as novel potential Bcl-xL inhibitors. J Med Chem 2010 0.89
104 Microwave-assisted efficient and convenient synthesis of 2,4(1H,3H)-quinazolinediones and 2-thioxoquinazolines. J Comb Chem 2008 0.89
105 SR-rich motif plays a pivotal role in recombinant SARS coronavirus nucleocapsid protein multimerization. Biochemistry 2005 0.89
106 Atomic level characterization of the nonproton ligand-sensing domain of ASIC3 channels. J Biol Chem 2011 0.89
107 Discovering novel quercetin-3-O-amino acid-esters as a new class of Src tyrosine kinase inhibitors. Eur J Med Chem 2008 0.89
108 The nucleocapsid protein of SARS coronavirus has a high binding affinity to the human cellular heterogeneous nuclear ribonucleoprotein A1. FEBS Lett 2005 0.89
109 QSAR analyses on avian influenza virus neuraminidase inhibitors using CoMFA, CoMSIA, and HQSAR. J Comput Aided Mol Des 2006 0.89
110 Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics. J Phys Chem B 2013 0.88
111 Conformational transition and energy landscape of ErbB4 activated by neuregulin1β: one microsecond molecular dynamics simulations. J Am Chem Soc 2012 0.88
112 Structural basis for retinoic X receptor repression on the tetramer. J Biol Chem 2011 0.88
113 Computational insights into the mechanism of ligand unbinding and selectivity of estrogen receptors. J Phys Chem B 2009 0.88
114 Utilization of halogen bond in lead optimization: a case study of rational design of potent phosphodiesterase type 5 (PDE5) inhibitors. J Med Chem 2011 0.88
115 Long route or shortcut? A molecular dynamics study of traffic of thiocholine within the active-site gorge of acetylcholinesterase. Biophys J 2010 0.88
116 Severe acute respiratory syndrome coronavirus membrane protein interacts with nucleocapsid protein mostly through their carboxyl termini by electrostatic attraction. Int J Biochem Cell Biol 2005 0.88
117 Sildenafil promotes adipogenesis through a PKG pathway. Biochem Biophys Res Commun 2010 0.88
118 Structure basis of bigelovin as a selective RXR agonist with a distinct binding mode. J Mol Biol 2011 0.88
119 A new beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) from Helicobacter pylori: Molecular cloning, enzymatic characterization, and structural modeling. Biochem Biophys Res Commun 2005 0.88
120 Inhibitor discovery targeting the intermediate structure of beta-amyloid peptide on the conformational transition pathway: implications in the aggregation mechanism of beta-amyloid peptide. Biochemistry 2006 0.88
121 Molecular basis of NDM-1, a new antibiotic resistance determinant. PLoS One 2011 0.88
122 Structural switching of Staphylococcus aureus Clp protease: a key to understanding protease dynamics. J Biol Chem 2011 0.88
123 Enzymatic characterization and crystal structure analysis of the D-alanine-D-alanine ligase from Helicobacter pylori. Proteins 2008 0.88
124 Influence of the water molecule on cation-pi interaction: ab initio second order Møller-Plesset perturbation theory (MP2) calculations. J Phys Chem B 2005 0.87
125 Catalytic mechanism investigation of lysine-specific demethylase 1 (LSD1): a computational study. PLoS One 2011 0.87
126 Strategy for discovering chemical inhibitors of human cyclophilin a: focused library design, virtual screening, chemical synthesis and bioassay. J Comb Chem 2006 0.87
127 Hyrtiosal, a PTP1B inhibitor from the marine sponge Hyrtios erectus, shows extensive cellular effects on PI3K/AKT activation, glucose transport, and TGFbeta/Smad2 signaling. Chembiochem 2007 0.87
128 Novel anti-Alzheimer's dimer Bis(7)-cognitin: cellular and molecular mechanisms of neuroprotection through multiple targets. Neurotherapeutics 2009 0.87
129 Towards discovering dual functional inhibitors against both wild type and K103N mutant HIV-1 reverse transcriptases: molecular docking and QSAR studies on 4,1-benzoxazepinone analogues. J Comput Aided Mol Des 2006 0.86
130 Efficient iron/copper cocatalyzed S-arylations of thiols with aryl halides. J Comb Chem 2009 0.86
131 Deoxyelephantopin inhibits cancer cell proliferation and functions as a selective partial agonist against PPARgamma. Biochem Pharmacol 2007 0.86
132 Direct oxidation of beta-aryl substituted aldehydes to alpha,beta-unsaturated aldehydes promoted by an o-anisidine-Pd(OAc)2 co-catalyst. Chem Asian J 2009 0.86
133 Salvianolic acid A, a novel matrix metalloproteinase-9 inhibitor, prevents cardiac remodeling in spontaneously hypertensive rats. PLoS One 2013 0.86
134 Synergistic neuroprotection by bis(7)-tacrine via concurrent blockade of N-methyl-D-aspartate receptors and neuronal nitric-oxide synthase. Mol Pharmacol 2007 0.86
135 Efficient copper-promoted N-arylations of aryl halides with amines. J Comb Chem 2008 0.86
136 Computational analysis of molecular basis of 1:1 interactions of NRG-1beta wild-type and variants with ErbB3 and ErbB4. Proteins 2005 0.86
137 Bis-huperzine B: highly potent and selective acetylcholinesterase inhibitors. J Med Chem 2005 0.86
138 Structure-based identification of small molecule compounds targeting cell cyclophilin A with anti-HIV-1 activity. Eur J Pharmacol 2007 0.85
139 Discovery and SAR of thiazolidine-2,4-dione analogues as insulin-like growth factor-1 receptor (IGF-1R) inhibitors via hierarchical virtual screening. J Med Chem 2010 0.85
140 Butyl 4-(butyryloxy)benzoate functions as a new selective estrogen receptor beta agonist and induces GLUT4 expression in CHO-K1 cells. J Steroid Biochem Mol Biol 2008 0.85
141 Recent advances in neuraminidase inhibitor development as anti-influenza drugs. ChemMedChem 2012 0.85
142 Chemical and biochemical approaches in the study of histone methylation and demethylation. Med Res Rev 2012 0.85
143 Investigation of the catalytic mechanism of Sir2 enzyme with QM/MM approach: SN1 vs SN2? J Phys Chem B 2010 0.85
144 Antimicrobial activities of YycG histidine kinase inhibitors against Staphylococcus epidermidis biofilms. FEMS Microbiol Lett 2007 0.85
145 Backdoor opening mechanism in acetylcholinesterase based on X-ray crystallography and molecular dynamics simulations. Protein Sci 2011 0.85
146 One novel quinoxaline derivative as a potent human cyclophilin A inhibitor shows highly inhibitory activity against mouse spleen cell proliferation. Bioorg Med Chem 2006 0.85
147 Farnesoid X receptor induces GLUT4 expression through FXR response element in the GLUT4 promoter. Cell Physiol Biochem 2008 0.85
148 Binding interaction of quercetin-3-beta-galactoside and its synthetic derivatives with SARS-CoV 3CL(pro): structure-activity relationship studies reveal salient pharmacophore features. Bioorg Med Chem 2006 0.85
149 AST1306, a novel irreversible inhibitor of the epidermal growth factor receptor 1 and 2, exhibits antitumor activity both in vitro and in vivo. PLoS One 2011 0.85
150 Estimation of carcinogenicity using molecular fragments tree. J Chem Inf Model 2012 0.85
151 Discovery of novel small molecule inhibitors of dengue viral NS2B-NS3 protease using virtual screening and scaffold hopping. J Med Chem 2012 0.85
152 SHAFTS: a hybrid approach for 3D molecular similarity calculation. 2. Prospective case study in the discovery of diverse p90 ribosomal S6 protein kinase 2 inhibitors to suppress cell migration. J Med Chem 2011 0.85
153 Mechanism of NS2B-mediated activation of NS3pro in dengue virus: molecular dynamics simulations and bioassays. J Virol 2008 0.84
154 Design and synthesis of small molecular dual inhibitor of falcipain-2 and dihydrofolate reductase as antimalarial agent. Bioorg Med Chem Lett 2011 0.84
155 Binding investigation of human 5-lipoxygenase with its inhibitors by SPR technology correlating with molecular docking simulation. J Biochem 2006 0.84
156 Blocking of the nicotinic acetylcholine receptor ion channel by chlorpromazine, a noncompetitive inhibitor: A molecular dynamics simulation study. J Phys Chem B 2006 0.84
157 Discovery and optimization of 1,3,4-trisubstituted-pyrazolone derivatives as novel, potent, and nonsteroidal farnesoid X receptor (FXR) selective antagonists. J Med Chem 2012 0.84
158 2,2',4'-trihydroxychalcone from Glycyrrhiza glabra as a new specific BACE1 inhibitor efficiently ameliorates memory impairment in mice. J Neurochem 2010 0.84
159 Hyrtiosal, from the marine sponge Hyrtios erectus, inhibits HIV-1 integrase binding to viral DNA by a new inhibitor binding site. ChemMedChem 2008 0.84
160 Computational methods for drug design and discovery: focus on China. Trends Pharmacol Sci 2013 0.84
161 Combinatorial pharmacophore modeling of organic cation transporter 2 (OCT2) inhibitors: insights into multiple inhibitory mechanisms. Mol Pharm 2013 0.84
162 Computational screening for active compounds targeting protein sequences: methodology and experimental validation. J Chem Inf Model 2011 0.84
163 BSSF: a fingerprint based ultrafast binding site similarity search and function analysis server. BMC Bioinformatics 2010 0.84
164 Molecular docking and 3D-QSAR studies on gag peptide analogue inhibitors interacting with human cyclophilin A. J Med Chem 2002 0.84
165 The catalytic intermediate stabilized by a "down" active site loop for diaminopimelate decarboxylase from Helicobacter pylori. Enzymatic characterization with crystal structure analysis. J Biol Chem 2008 0.84
166 (+)-Rutamarin as a dual inducer of both GLUT4 translocation and expression efficiently ameliorates glucose homeostasis in insulin-resistant mice. PLoS One 2012 0.83
167 Ligand-release pathways in the pheromone-binding protein of Bombyx mori. Structure 2006 0.83
168 An effective docking strategy for virtual screening based on multi-objective optimization algorithm. BMC Bioinformatics 2009 0.83
169 Design and synthesis of small molecule RhoA inhibitors: a new promising therapy for cardiovascular diseases? J Med Chem 2011 0.83
170 Dual role of Zn2+ in maintaining structural integrity and suppressing deacetylase activity of SIRT1. J Inorg Biochem 2009 0.83
171 Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine. Bioinformatics 2006 0.83
172 Unbinding of nicotine from the acetylcholine binding protein: steered molecular dynamics simulations. J Phys Chem B 2008 0.83
173 Dopamine D1 receptor agonist and D2 receptor antagonist effects of the natural product (-)-stepholidine: molecular modeling and dynamics simulations. Biophys J 2007 0.83
174 Elucidating the inhibiting mode of AHPBA derivatives against HIV-1 protease and building predictive 3D-QSAR models. J Med Chem 2002 0.83
175 A steered molecular dynamics method with adaptive direction adjustments. Biochem Biophys Res Commun 2008 0.82
176 Asymmetric total synthesis and identification of tetrahydroprotoberberine derivatives as new antipsychotic agents possessing a dopamine D(1), D(2) and serotonin 5-HT(1A) multi-action profile. Bioorg Med Chem 2012 0.82
177 Study on dual-site inhibitors of acetylcholinesterase: Highly potent derivatives of bis- and bifunctional huperzine B. Bioorg Med Chem 2006 0.82
178 Fluorescence and molecular dynamics studies of the acetylcholine receptor gammaM4 transmembrane peptide in reconstituted systems. Mol Membr Biol 2005 0.82
179 Efficient iron-catalyzed N-arylation of aryl halides with amines. Org Lett 2008 0.82
180 Quantitative proteomic analysis reveals the neuroprotective effects of huperzine A for amyloid beta treated neuroblastoma N2a cells. Proteomics 2013 0.82
181 Crystal structure and enzymatic characterization of thymidylate synthase X from Helicobacter pylori strain SS1. Protein Sci 2011 0.82
182 A new rapid and effective chemistry space filter in recognizing a druglike database. J Chem Inf Model 2005 0.82
183 Potentiation of tumor necrosis factor-alpha-induced tumor cell apoptosis by a small molecule inhibitor for anti-apoptotic protein hPEBP4. J Biol Chem 2010 0.82
184 Molecular insight into the interaction between IFABP and PA by using MM-PBSA and alanine scanning methods. J Phys Chem B 2007 0.82
185 Residues on the dimer interface of SARS coronavirus 3C-like protease: dimer stability characterization and enzyme catalytic activity analysis. J Biochem 2008 0.82
186 Mapping the functional binding sites of cholesterol in β2-adrenergic receptor by long-time molecular dynamics simulations. J Phys Chem B 2013 0.82
187 Molecular cloning and characterization of a new peptide deformylase from human pathogenic bacterium Helicobacter pylori. Biochem Biophys Res Commun 2004 0.82
188 Synthesis, structure-activity relationship, and pharmacophore modeling studies of pyrazole-3-carbohydrazone derivatives as dipeptidyl peptidase IV inhibitors. Chem Biol Drug Des 2012 0.82
189 Total synthesis of gymnorrhizol, an unprecedented 15-membered macrocyclic polydisulfide from the Chinese mangrove Bruguiera gymnorrhiza. Org Lett 2007 0.82
190 Lys169 of human glucokinase is a determinant for glucose phosphorylation: implication for the atomic mechanism of glucokinase catalysis. PLoS One 2009 0.82
191 Discovery of novel acetohydroxyacid synthase inhibitors as active agents against Mycobacterium tuberculosis by virtual screening and bioassay. J Chem Inf Model 2013 0.82
192 In vitro biochemical and thermodynamic characterization of nucleocapsid protein of SARS. Biophys Chem 2004 0.82
193 Molecular docking and 3-D-QSAR studies on the possible antimalarial mechanism of artemisinin analogues. Bioorg Med Chem 2002 0.81
194 A conserved hydrophobic core at Bcl-xL mediates its structural stability and binding affinity with BH3-domain peptide of pro-apoptotic protein. Arch Biochem Biophys 2009 0.81
195 Arctigenin efficiently enhanced sedentary mice treadmill endurance. PLoS One 2011 0.81
196 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
197 Efficient iron/copper cocatalyzed alkynylation of aryl iodides with terminal alkynes. J Org Chem 2008 0.81
198 Enzymatic characterization and inhibitor discovery of a new cystathionine {gamma}-synthase from Helicobacter pylori. J Biochem 2007 0.81
199 Molecular cloning, expression, purification, and mass spectrometric characterization of 3C-like protease of SARS coronavirus. Protein Expr Purif 2003 0.81
200 A fluorometric assay of SIRT1 deacetylation activity through quantification of nicotinamide adenine dinucleotide. Anal Biochem 2009 0.81
201 Structure-based discovery of potassium channel blockers from natural products: virtual screening and electrophysiological assay testing. Chem Biol 2003 0.81
202 Investigation of the acetylation mechanism by GCN5 histone acetyltransferase. PLoS One 2012 0.81
203 Insights into ligand selectivity in estrogen receptor isoforms: molecular dynamics simulations and binding free energy calculations. J Phys Chem B 2008 0.81
204 Emodin targets the beta-hydroxyacyl-acyl carrier protein dehydratase from Helicobacter pylori: enzymatic inhibition assay with crystal structural and thermodynamic characterization. BMC Microbiol 2009 0.81
205 Identification and synthesis of N'-(2-oxoindolin-3-ylidene)hydrazide derivatives against c-Met kinase. Bioorg Med Chem Lett 2011 0.81
206 Molecular docking and 3D-QSAR studies on the binding mechanism of statine-based peptidomimetics with beta-secretase. Bioorg Med Chem 2005 0.81
207 Potent and selective inhibitors of Staphylococcus epidermidis tryptophanyl-tRNA synthetase. J Antimicrob Chemother 2007 0.81
208 Regioselective synthesis of 3-benzazepinones and unexpected 5-bromo-3-benzazepinones. J Org Chem 2010 0.81
209 A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1. J Comput Aided Mol Des 2013 0.81
210 Bioactive conformational generation of small molecules: a comparative analysis between force-field and multiple empirical criteria based methods. BMC Bioinformatics 2010 0.80
211 Bcl-xL forms two distinct homodimers at non-ionic detergents: implications in the dimerization of Bcl-2 family proteins. J Biochem 2007 0.80
212 Effects of Na+, K+, and Ca2+ on the structures of anionic lipid bilayers and biological implication. J Phys Chem B 2010 0.80
213 Design, synthesis, and biological evaluation of the N-diarylalkenyl-piperidinecarboxylic acid derivatives as GABA uptake inhibitors (I). Bioorg Med Chem Lett 2005 0.80
214 Molecular dynamics simulations on the mechanism of transporting methylamine and ammonia by ammonium transporter AmtB. J Phys Chem B 2010 0.80
215 Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation. BMC Bioinformatics 2009 0.80
216 Synthesis and peptidyl-prolyl isomerase inhibitory activity of quinoxalines as ligands of cyclophilin A. Chem Pharm Bull (Tokyo) 2006 0.80
217 Discovering severe acute respiratory syndrome coronavirus 3CL protease inhibitors: virtual screening, surface plasmon resonance, and fluorescence resonance energy transfer assays. J Biomol Screen 2006 0.80
218 Discovery of Helicobacter pylori shikimate kinase inhibitors: bioassay and molecular modeling. Bioorg Med Chem 2006 0.80
219 Focused combinatorial library design based on structural diversity, druglikeness and binding affinity score. J Comb Chem 2005 0.80
220 Cell-permeable iminocoumarine-based fluorescent dyes for mitochondria. Org Lett 2011 0.80
221 Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. J Med Chem 2009 0.80
222 Protein tyrosine phosphatase 1B regulates TGF beta 1-induced Smad2 activation through PI3 kinase-dependent pathway. Cytokine 2006 0.80
223 Efficient dehydrative sialylation of C-4-aminated sialyl-hemiketal donors with Ph2SO/Tf2O. J Org Chem 2009 0.80
224 Multiple pharmacophore models combined with molecular docking: a reliable way for efficiently identifying novel PDE4 inhibitors with high structural diversity. J Chem Inf Model 2010 0.80
225 Discovery of novel selective inhibitors for EGFR-T790M/L858R. Bioorg Med Chem Lett 2011 0.80
226 Understanding the regulation mechanisms of PAF receptor by agonists and antagonists: molecular modeling and molecular dynamics simulation studies. Proteins 2007 0.80
227 Characterizing the binding of annexin V to a lipid bilayer using molecular dynamics simulations. Proteins 2013 0.79
228 A novel, customizable and optimizable parameter method using spherical harmonics for molecular shape similarity comparisons. J Mol Model 2011 0.79
229 Helicobacter pylori acyl carrier protein: expression, purification, and its interaction with beta-hydroxyacyl-ACP dehydratase. Protein Expr Purif 2006 0.79
230 Oxidation-sensing regulator AbfR regulates oxidative stress responses, bacterial aggregation, and biofilm formation in Staphylococcus epidermidis. J Biol Chem 2012 0.79
231 Discovering potent inhibitors against c-Met kinase: molecular design, organic synthesis and bioassay. Org Biomol Chem 2011 0.79
232 Design, synthesis, and structure-activity relationships of haloenol lactones: site-directed and isozyme-selective glutathione S-transferase inhibitors. J Med Chem 2004 0.79
233 Discovering novel chemical inhibitors of human cyclophilin A: virtual screening, synthesis, and bioassay. Bioorg Med Chem 2005 0.79
234 The conserved residue Phe273(282) of PPARalpha(gamma), beyond the ligand-binding site, functions in binding affinity through solvation effect. Biochimie 2005 0.79
235 Design and structure-based study of new potential FKBP12 inhibitors. Biophys J 2003 0.79
236 Why are oseltamivir and zanamivir effective against the newly emerged influenza A virus (A/H1N1)? Cell Res 2009 0.79
237 Discovery of novel 2-aminopyridine-3-carboxamides as c-Met kinase inhibitors. Bioorg Med Chem 2012 0.79
238 N-methylformamide-benzene complex as a prototypical peptide N-H...pi hydrogen-bonded system: density functional theory and MP2 studies. J Org Chem 2003 0.79
239 Novel thiophene derivatives as PTP1B inhibitors with selectivity and cellular activity. Bioorg Med Chem 2010 0.79
240 Microwave-assisted efficient copper-promoted N-arylation of amines with arylboronic acids. J Comb Chem 2008 0.79
241 Identification of novel small molecules as inhibitors of hepatitis C virus by structure-based virtual screening. Int J Mol Sci 2013 0.79
242 An improved PMF scoring function for universally predicting the interactions of a ligand with protein, DNA, and RNA. J Chem Inf Model 2008 0.79
243 Astemizole arrests the proliferation of cancer cells by disrupting the EZH2-EED interaction of polycomb repressive complex 2. J Med Chem 2014 0.79
244 Inhibitory mode of indole-2-carboxamide derivatives against HLGPa: molecular docking and 3D-QSAR analyses. Bioorg Med Chem 2004 0.78
245 An improved adaptive genetic algorithm for protein-ligand docking. J Comput Aided Mol Des 2008 0.78
246 Highly enantio- and diastereoselective mannich reactions of chiral Ni(II) glycinates with amino sulfones. Efficient asymmetric synthesis of aromatic alpha,beta-diamino acids. J Org Chem 2008 0.78
247 Identification and evaluation of coronavirus replicase inhibitors using a replicon cell line. Adv Exp Med Biol 2006 0.78
248 Structure and dynamics of SARS coronavirus main proteinase (Mpro). Adv Exp Med Biol 2006 0.78
249 Identifying novel selective non-nucleoside DNA methyltransferase 1 inhibitors through docking-based virtual screening. J Med Chem 2014 0.78
250 How does influenza virus a escape from amantadine? J Phys Chem B 2010 0.78
251 Development of a novel class of B-Raf(V600E)-selective inhibitors through virtual screening and hierarchical hit optimization. Org Biomol Chem 2012 0.78
252 Design, synthesis, and pharmacological evaluation of novel tetrahydroprotoberberine derivatives: selective inhibitors of dopamine D₁ receptor. Bioorg Med Chem 2012 0.78
253 New p-methylsulfonamido phenylethylamine analogues as class III antiarrhythmic agents: design, synthesis, biological assay, and 3D-QSAR analysis. J Med Chem 2002 0.78
254 A triad of lys12, lys41, arg78 spatial domain, a novel identified heparin binding site on tat protein, facilitates tat-driven cell adhesion. PLoS One 2008 0.78
255 Structural optimization and biological evaluation of substituted bisphenol A derivatives as beta-amyloid peptide aggregation inhibitors. J Med Chem 2010 0.78
256 Identification of pentacyclic triterpenes derivatives as potent inhibitors against glycogen phosphorylase based on 3D-QSAR studies. Eur J Med Chem 2011 0.78
257 Molecular dynamics of nicotinic acetylcholine receptor correlating biological functions. Curr Protein Pept Sci 2006 0.78
258 Dynamic mechanism of fatty acid transport across cellular membranes through FadL: molecular dynamics simulations. J Phys Chem B 2008 0.78
259 Knowledge-based scoring functions in drug design. 1. Developing a target-specific method for kinase-ligand interactions. J Chem Inf Model 2010 0.78
260 Natural products as a gold mine for selective matrix metalloproteinases inhibitors. Bioorg Med Chem 2012 0.78
261 Fragment-based prediction of skin sensitization using recursive partitioning. J Comput Aided Mol Des 2011 0.78
262 An expedient Pd/DBU mediated cyanation of aryl/heteroaryl bromides with K4[Fe(CN)6]. Chem Commun (Camb) 2012 0.78
263 Synthesis of Pyrrolo[1,2-a]quinoxalines via gold(I)-mediated cascade reactions. ACS Comb Sci 2011 0.78
264 Copper(I)-catalyzed one-pot synthesis of 2H-1,4-benzoxazin-3-(4H)-ones from o-halophenols and 2-chloroacetamides. J Org Chem 2009 0.78
265 Molecular-dynamics-simulation-driven design of a protease-responsive probe for in-vivo tumor imaging. Adv Mater 2014 0.78
266 Two-quartet G-quadruplexes formed by DNA sequences containing four contiguous GG runs. J Phys Chem B 2015 0.78
267 Enantioselective drug-protein interaction between mexiletine and plasma protein. J Pharm Pharmacol 2012 0.78
268 Rapid and efficient Pd-catalyzed Sonogashira coupling of aryl chlorides. J Org Chem 2008 0.78
269 Design, synthesis, and evaluation of indolebutylamines as a novel class of selective dopamine D3 receptor ligands. Chem Biol Drug Des 2013 0.78
270 Pharmacophore-directed homology modeling and molecular dynamics simulation of G protein-coupled receptor: study of possible binding modes of 5-HT2C receptor agonists. Acta Biochim Biophys Sin (Shanghai) 2007 0.78
271 Mechanism for the autophosphorylation of CheA histidine kinase: QM/MM calculations. J Phys Chem B 2011 0.78
272 Gold-catalyzed one-pot cascade construction of highly functionalized pyrrolo[1,2-a]quinolin-1(2H)-ones. J Org Chem 2009 0.77
273 2-amido-3-(1H-indol-3-yl)-N-substituted-propanamides as a new class of falcipain-2 inhibitors. 1. Design, synthesis, biological evaluation and binding model studies. Molecules 2009 0.77
274 Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors. J Med Chem 2014 0.77
275 Design, synthesis and biological evaluation of novel 4-anilinoquinazolines with C-6 urea-linked side chains as inhibitors of the epidermal growth factor receptor. Bioorg Med Chem 2013 0.77
276 Essential structural profile of a dual functional inhibitor against cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX): molecular docking and 3D-QSAR analyses on DHDMBF analogues. Bioorg Med Chem 2006 0.77
277 Water PMF for predicting the properties of water molecules in protein binding site. J Comput Chem 2012 0.77
278 Molecular modeling of the 3D structure of 5-HT(1A)R: discovery of novel 5-HT(1A)R agonists via dynamic pharmacophore-based virtual screening. J Chem Inf Model 2013 0.77
279 In silico site of metabolism prediction for human UGT-catalyzed reactions. Bioinformatics 2013 0.77
280 Binding competition to the POPG lipid bilayer of Ca2+, Mg2+, Na+, and K+ in different ion mixtures and biological implication. J Phys Chem B 2013 0.77
281 The ethylene bis-dithiocarbamate fungicide Mancozeb activates voltage-gated KCNQ2 potassium channel. Toxicol Lett 2013 0.77
282 A new assay based on fluorescence resonance energy transfer to determine the binding affinity of Bcl-xL inhibitors. Biosci Biotechnol Biochem 2008 0.77
283 Catalytic mechanism of histone acetyltransferase p300: from the proton transfer to acetylation reaction. J Phys Chem B 2014 0.77
284 Copper-catalyzed intramolecular cyclization to N-substituted 1,3-dihydrobenzimidazol-2-ones. Org Lett 2008 0.77
285 Novel non-peptide beta-secretase inhibitors derived from structure-based virtual screening and bioassay. Bioorg Med Chem Lett 2009 0.77
286 Discovery of a novel CCR5 antagonist lead compound through fragment assembly. Molecules 2008 0.77
287 Helix unfolding/refolding characterizes the functional dynamics of Staphylococcus aureus Clp protease. J Biol Chem 2013 0.77
288 Why does beta-secretase zymogen possess catalytic activity? Molecular modeling and molecular dynamics simulation studies. Comput Biol Chem 2007 0.77
289 Cholesterol-β1 AR interaction versus cholesterol-β2 AR interaction. Proteins 2013 0.77
290 HL005--a new selective PPARγ antagonist specifically inhibits the proliferation of MCF-7. J Steroid Biochem Mol Biol 2011 0.77
291 Synthesis of C-4-modified zanamivir analogs as neuraminidase inhibitors and their anti-AIV activities. Eur J Med Chem 2012 0.77
292 Identification of benzofuran-3-yl(phenyl)methanones as novel SIRT1 inhibitors: binding mode, inhibitory mechanism and biological action. Eur J Med Chem 2012 0.77
293 Microwave-assisted one-pot synthesis of pyrazolone derivatives under solvent-free conditions. Molecules 2010 0.77
294 Antitumor activity of a novel EGFR tyrosine kinase inhibitor against human lung carcinoma in vitro and in vivo. Invest New Drugs 2008 0.77
295 Potent Antitumor Activities and Structure Basis of the Chiral β-Lactam Bridged Analogue of Combretastatin A-4 Binding to Tubulin. J Med Chem 2016 0.76
296 Discovery and optimization of selective inhibitors of protein arginine methyltransferase 5 by docking-based virtual screening. Org Biomol Chem 2017 0.76
297 Optimizing energy potential for protein fold recognition with parametric evaluation function. J Comput Biol 2009 0.76
298 Non-covalent interactions with aromatic rings: current understanding and implications for rational drug design. Curr Pharm Des 2013 0.76
299 Structure-based design and synthesis of C-1- and C-4-modified analogs of zanamivir as neuraminidase inhibitors. J Med Chem 2013 0.76
300 Oleanolic acid derivative NPLC441 potently stimulates glucose transport in 3T3-L1 adipocytes via a multi-target mechanism. Biochem Pharmacol 2008 0.76
301 Simulating the interactions of toxins with K+ channels. Curr Pharm Des 2004 0.76
302 1-(2,6-Dibenzyloxybenzoyl)-3-(9H-fluoren-9-yl)-urea: a novel cyclophilin A allosteric activator. Biochem Biophys Res Commun 2012 0.76
303 Most efficient routes for the synthesis of alpha,beta-diamino acid-derived compounds. Curr Pharm Des 2010 0.76
304 Discovery of novel purine derivatives with potent and selective inhibitory activity against c-Src tyrosine kinase. Bioorg Med Chem 2010 0.76
305 Tryptophan-containing dipeptide derivatives as potent PPARgamma antagonists: design, synthesis, biological evaluation, and molecular modeling. Eur J Med Chem 2008 0.76
306 How does ammonium dynamically interact with benzene in aqueous media? A first principle study using the Car-Parrinello molecular dynamics method. J Phys Chem B 2006 0.76
307 Virtual screening and biological evaluation of novel small molecular inhibitors against protein arginine methyltransferase 1 (PRMT1). Org Biomol Chem 2014 0.76
308 Discovery and mechanism study of SIRT1 activators that promote the deacetylation of fluorophore-labeled substrate. J Med Chem 2013 0.76
309 Conformational sampling on acid-sensing ion channel 1 (ASIC1): implication for a symmetric conformation. Cell Res 2009 0.76
310 Development of second-generation small-molecule RhoA inhibitors with enhanced water solubility, tissue potency, and significant in vivo efficacy. ChemMedChem 2014 0.76
311 A simple Calpha-SC potential with higher accuracy for protein fold recognition. Biochem Biophys Res Commun 2009 0.76
312 In silico prediction of cytochrome P450-mediated site of metabolism (SOM). Protein Pept Lett 2013 0.76
313 Interaction models of a series of oxadiazole-substituted alpha-isopropoxy phenylpropanoic acids against PPARalpha and PPARgamma: molecular modeling and comparative molecular similarity indices analysis studies. Protein Pept Lett 2009 0.76
314 Synthesis and biological evaluation of 1,3,3,4-tetrasubstituted pyrrolidine CCR5 receptor antagonists. Discovery of a potent and orally bioavailable anti-HIV agent. ChemMedChem 2007 0.76
315 Quantitative characterization of 15-deoxy-delta(12,14)-prostaglandin J2 in regulating EGFPSmad2 translocation in CHO cells through PPARgamma/TGFbeta/Smad2 pathway. Cell Physiol Biochem 2006 0.76
316 An overall picture of SARS coronavirus (SARS-CoV) genome-encoded major proteins: structures, functions and drug development. Curr Pharm Des 2006 0.76
317 Structure-based computational study of the hydrolysis of New Delhi metallo-β-lactmase-1. Biochem Biophys Res Commun 2013 0.76
318 Pyrazolidine-3,5-dione derivatives as potent non-steroidal agonists of farnesoid X receptor: virtual screening, synthesis, and biological evaluation. Bioorg Med Chem Lett 2008 0.76
319 Silver- and gold-mediated domino transformation: a strategy for synthesizing benzo[e]indolo[1,2-a]pyrrolo/pyrido[2,1-c][1,4]diazepine-3,9-diones. J Org Chem 2011 0.76
320 Theoretical study of the mechanism of proton transfer in the esterase EstB from Burkholderia gladioli. J Phys Chem B 2011 0.76
321 Steered molecular dynamics simulations on the "tail helix latch" hypothesis in the gelsolin activation process. Biophys J 2002 0.76
322 Knowledge-based scoring functions in drug design: 2. Can the knowledge base be enriched? J Chem Inf Model 2010 0.76
323 Structure assembly of Bcl-x(L) through alpha5-alpha5 and alpha6-alpha6 interhelix interactions in lipid membranes. Biochim Biophys Acta 2009 0.76
324 Knowledge-based scoring functions in drug design: 3. A two-dimensional knowledge-based hydrogen-bonding potential for the prediction of protein-ligand interactions. J Chem Inf Model 2011 0.76
325 Asymmetric one-pot sequential Mannich/hydroamination reaction by organo- and gold catalysts: synthesis of spiro[pyrrolidin-3,2'-oxindole] derivatives. Org Lett 2013 0.76
326 Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorg Med Chem 2009 0.76
327 Inhibitory mode of 1,5-diarylpyrazole derivatives against cyclooxygenase-2 and cyclooxygenase-1: molecular docking and 3D QSAR analyses. J Med Chem 2002 0.75
328 Gold(I)-catalyzed tandem transformation: a simple approach for the synthesis of pyrrolo/pyrido[2,1-a][1,3]benzoxazinones and pyrrolo/pyrido[2,1-a]quinazolinones. J Org Chem 2010 0.75
329 Identification and synthesis of N-(thiophen-2-yl) benzamide derivatives as BRAF(V600E) inhibitors. Bioorg Med Chem Lett 2013 0.75
330 A theoretical model for calculating voltage sensitivity of ion channels and the application on Kv1.2 potassium channel. Biophys J 2012 0.75
331 Development of drugs for Epstein-Barr virus using high-throughput in silico virtual screening. Expert Opin Drug Discov 2010 0.75
332 Correction to Anthraquinone Derivatives as Potent Inhibitors of c-Met Kinase and the Extracellular Signaling Pathway. ACS Med Chem Lett 2014 0.75
333 Natural product vindoline stimulates insulin secretion and efficiently ameliorates glucose homeostasis in diabetic murine models. J Ethnopharmacol 2013 0.75
334 Microwave-assisted rapid synthesis of 2,6,9-substituted purines. J Comb Chem 2007 0.75
335 Novel 5-(benzyloxy)pyridin-2(1H)-one derivatives as potent c-Met inhibitors. Bioorg Med Chem Lett 2013 0.75
336 Progress in studies of structure, mechanism and antagonists interaction of GPCR co-receptors for HIV. Curr Pharm Biotechnol 2014 0.75
337 Application of nickel(II) complexes to the efficient synthesis of α- or β-amino acids. Chimia (Aarau) 2011 0.75
338 Discovering benzamide derivatives as glycogen phosphorylase inhibitors and their binding site at the enzyme. Bioorg Med Chem 2007 0.75
339 'One-pot' synthesis of dihydrobenzo[4,5][1,3]oxazino[2,3-a] isoquinolines via a silver(I)-catalyzed cascade approach. Molecules 2013 0.75
340 Synthesis of 2-phenylnaphthalenes through gold-catalyzed dimerization via a highly selective carbon nucleophile pathway. J Org Chem 2011 0.75
341 Efficient synthesis of symmetrical alpha,alpha-disubstituted beta-amino acids and alpha,alpha-disubstituted aldehydes via dialkylation of nucleophilic beta-alanine equivalent. J Org Chem 2010 0.75
342 2-(3,4-dihydro-4-oxothieno[2,3-d]pyrimidin-2-ylthio) acetamides as a new class of falcipain-2 inhibitors. 3. design, synthesis and biological evaluation. Molecules 2009 0.75
343 Induction of an aromatic six-membered nitrogen ring via cation-pi interaction. J Phys Chem A 2006 0.75
344 QSAR analyses on ginkgolides and their analogues using CoMFA, CoMSIA, and HQSAR. Bioorg Med Chem 2005 0.75
345 Effects of HO-/MeO-PBDEs on androgen receptor: in vitro investigation and helix 12-involved MD simulation. Environ Sci Technol 2013 0.75
346 Metal-free synthesis of 2-substituted (N, O, C) benzothiazoles via an intramolecular C-S bond formation. J Comb Chem 2010 0.75
347 Synthesis and antitumor evaluation of a novel series of triaminotriazine derivatives. Bioorg Med Chem 2006 0.75
348 One-pot, large-scale synthesis of Nickel(II) complexes derived from 2-[N-(alpha-picolyl)amino]benzophenone (PABP) and alpha- or beta-amino acids. J Org Chem 2007 0.75
349 Characterization of acetyl-CoA and propionyl-CoA carboxylases encoded by Leptospira interrogans serovar Lai: an initial biochemical study for leptospiral gluconeogenesis via anaplerotic CO(2) assimilation. Acta Biochim Biophys Sin (Shanghai) 2012 0.75
350 SOMEViz: a web service for site of metabolism estimating and visualizing. Protein Pept Lett 2012 0.75
351 Synthesis of 3-substituted 1,5-aldehyde esters via an organocatalytic highly enantioselective conjugate addition of new carbonylmethyl 2-pyridinylsulfone to enals. Chem Commun (Camb) 2011 0.75
352 Development of Potent Type I Protein Arginine Methyltransferase (PRMT) Inhibitors Inhibiting Leukemia Cells Proliferation. J Med Chem 2017 0.75
353 Characterization of peptide deformylase homologues from Staphylococcus epidermidis. Microbiology 2010 0.75
354 Pd-catalyzed cascade Heck-Saegusa: direct synthesis of enals from aryl iodides and allyl alcohol. Chem Commun (Camb) 2009 0.75
355 Synthesis of polysubstituted β-amino cyclohexane carboxylic acids via Diels-Alder reaction using Ni(II)-complex stabilized β-alanine derived dienes. Amino Acids 2012 0.75
356 Silver- and gold-mediated intramolecular cyclization to substituted tetracyclic isoquinolizinium hexafluorostilbates. J Org Chem 2010 0.75
357 Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur J Med Chem 2012 0.75
358 Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5. Bioorg Med Chem Lett 2013 0.75
359 Synthesis and docking studies of alkylene-linked dimers of (-)-huperzine A. Arzneimittelforschung 2003 0.75
360 An enzyme-linked immunosorbent assay to compare the affinity of chemical compounds for β-amyloid peptide as a monomer. Anal Bioanal Chem 2010 0.75
361 Label-free brainwide visualization of senile plaque using cryo-micro-optical sectioning tomography. Opt Lett 2017 0.75
362 Au(I)/Ag(I)-catalyzed cascade approach for the synthesis of benzo[4,5]imidazo[1,2-c]pyrrolo[1,2-a]quinazolinones. J Org Chem 2013 0.75
363 Highly alpha-selective synthesis of sialyl spirohydantoins by regiospecific domino condensation/O-->N acyl migration/N-sialylation of carbodiimides with peracetylated sialic acid. J Org Chem 2010 0.75
364 Folding of the SARS coronavirus spike glycoprotein immunological fragment (SARS_S1b): thermodynamic and kinetic investigation correlating with three-dimensional structural modeling. Biochemistry 2005 0.75
365 Structure-based de novo design, synthesis, and biological evaluation of the indole-based PPARgamma ligands (I). Bioorg Med Chem Lett 2006 0.75
366 Quantum chemistry calculation-aided structural optimization of combretastatin A-4-like tubulin polymerization inhibitors: improved stability and biological activity. J Med Chem 2015 0.75
367 Highly diastereoselective synthesis of 3-indolylglycines via an asymmetric oxidative heterocoupling reaction of a chiral nickel(II) complex and indoles. Chem Commun (Camb) 2013 0.75
368 A Potent, Selective and Cell Active Protein Arginine Methyltransferase 5 (PRMT5) Inhibitor Developed by Structure-based Virtual Screening and Hit Optimization. J Med Chem 2017 0.75
369 A new diaryl urea compound, D181, induces cell cycle arrest in the G1 and M phases by targeting receptor tyrosine kinases and the microtubule skeleton. Invest New Drugs 2010 0.75
370 Efficient synthesis of alpha-aryl-/heteroaryl-substituted beta-amino acids via Ni(II) complex through the Suzuki coupling reaction. J Org Chem 2009 0.75
371 Advances in Computational Medicinal Chemistry: A Reflection on the Evolution of the Field and Perspective Going Forward. J Med Chem 2016 0.75
372 Highly diastereo- and enantioselective synthesis of syn-β-substituted tryptophans via asymmetric Michael addition of a chiral equivalent of nucleophilic glycine and sulfonylindoles. Chem Commun (Camb) 2011 0.75
373 Palladium-catalyzed picolinamide-directed coupling of C(sp(2))-H and C(sp(2))-H: a straightforward approach to quinolinone and pyridone scaffolds. Chem Commun (Camb) 2015 0.75
374 Correction to "Conformational dynamics of the nicotinic acetylcholine receptor channel: a 35-ns molecular dynamics simulation study". J Am Chem Soc 2015 0.75
375 Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5. J Med Chem 2012 0.75
376 Synthesis and biological evaluation of 2-amino-5-aryl-3-benzylthiopyridine scaffold based potent c-Met inhibitors. Bioorg Med Chem 2013 0.75
377 Elucidating inhibitory models of the inhibitors of epidermal growth factor receptor by docking and 3D-QSAR. Bioorg Med Chem 2004 0.75
378 Current strategies for the discovery of K+ channel modulators. Curr Top Med Chem 2009 0.75
379 3D-QSAR studies on fluoropyrrolidine amides as dipeptidyl peptidase IV inhibitors by CoMFA and CoMSIA. J Mol Model 2007 0.75
380 Retraction: Structure and mechanism of the essential two-component signal-transduction system WalKR in Staphylococcus aureus. Nat Commun 2017 0.75
381 Preparation of α-alkyl-β-amino acids via β-alanine Ni(II) complex. J Org Chem 2011 0.75
382 Structural insights into the effect of isonucleosides on B-DNA duplexes using molecular-dynamics simulations. J Mol Model 2006 0.75
383 Identification of novel small-molecule inhibitors targeting menin-MLL interaction, repurposing the antidiarrheal loperamide. Org Biomol Chem 2016 0.75