Published in Chem Biol Drug Des on November 01, 2008
Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors. J Comput Aided Mol Des (2011) 0.82
Accessing gap-junction channel structure-function relationships through molecular modeling and simulations. BMC Cell Biol (2017) 0.75
Intrinsic electrostatic potential in the BK channel pore: role in determining single channel conductance and block. J Gen Physiol (2008) 1.08
Molecular basis of ligand dissociation in β-adrenergic receptors. PLoS One (2011) 1.06
Shared and group-specific features of the rotavirus RNA polymerase reveal potential determinants of gene reassortment restriction. J Virol (2009) 1.05
Hantavirus Gc glycoprotein: evidence for a class II fusion protein. J Gen Virol (2005) 1.04
Histidine triad-like motif of the rotavirus NSP2 octamer mediates both RTPase and NTPase activities. J Mol Biol (2006) 0.97
Minimizing the risk of reporting false aromaticity and antiaromaticity in inorganic heterocycles following magnetic criteria. Inorg Chem (2014) 0.90
Study of interaction energies between the PAMAM dendrimer and nonsteroidal anti-inflammatory drug using a distributed computational strategy and experimental analysis by ESI-MS/MS. J Phys Chem B (2012) 0.90
Classification of conformational stability of protein mutants from 3D pseudo-folding graph representation of protein sequences using support vector machines. Proteins (2008) 0.89
Paclitaxel-PHBV nanoparticles and their toxicity to endometrial and primary ovarian cancer cells. Biomaterials (2013) 0.88
Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case. Phys Chem Chem Phys (2014) 0.87
Quantitative structure-activity relationship to predict differential inhibition of aldose reductase by flavonoid compounds. Bioorg Med Chem (2005) 0.86
Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM). Mol Divers (2010) 0.85
Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles. Phys Chem Chem Phys (2015) 0.85
Modeling of acetylcholinesterase inhibition by tacrine analogues using Bayesian-regularized Genetic Neural Networks and ensemble averaging. J Enzyme Inhib Med Chem (2006) 0.84
Modeling of activity of cyclic urea HIV-1 protease inhibitors using regularized-artificial neural networks. Bioorg Med Chem (2005) 0.83
Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations. J Mol Graph Model (2011) 0.83
Insights into the structural basis of N2 and O6 substituted guanine derivatives as cyclin-dependent kinase 2 (CDK2) inhibitors: prediction of the binding modes and potency of the inhibitors by docking and ONIOM calculations. J Chem Inf Model (2009) 0.83
Ensembles of Bayesian-regularized genetic neural networks for modeling of acetylcholinesterase inhibition by huprines. Chem Biol Drug Des (2006) 0.82
QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg Med Chem (2006) 0.82
Modeling of farnesyltransferase inhibition by some thiol and non-thiol peptidomimetic inhibitors using genetic neural networks and RDF approaches. Bioorg Med Chem (2005) 0.81
Amino acid sequence autocorrelation vectors and Bayesian-regularized genetic neural networks for modeling protein conformational stability: gene V protein mutants. Proteins (2007) 0.81
New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function. J Mol Model (2015) 0.80
Computational study on the interaction of N1 substituted pyrazole derivatives with B-raf kinase: an unusual water wire hydrogen-bond network and novel interactions at the entrance of the active site. J Chem Inf Model (2010) 0.80
Design, synthesis and cellular dynamics studies in membranes of a new coumarin-based "turn-off" fluorescent probe selective for Fe2+. Eur J Med Chem (2013) 0.80
Linear and nonlinear QSAR study of N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives as matrix metalloproteinase inhibitors. Bioorg Med Chem (2006) 0.80
Computational modeling study of functional microdomains in cannabinoid receptor type 1. Bioorg Med Chem (2008) 0.79
On the thermodynamics of carbon nanotube single-file water loading: free energy, energy and entropy calculations. Phys Chem Chem Phys (2014) 0.79
Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3β. Mol Divers (2013) 0.78
Computational study of the interactions between guanine derivatives and cyclin-dependent kinase 2 (CDK2) by CoMFA and QM/MM. J Chem Inf Model (2010) 0.78
Bayesian-regularized genetic neural networks applied to the modeling of non-peptide antagonists for the human luteinizing hormone-releasing hormone receptor. J Mol Graph Model (2006) 0.78
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors. J Mol Model (2015) 0.78
QSAR analysis for heterocyclic antifungals. Bioorg Med Chem (2007) 0.78
Modeling of cyclin-dependent kinase inhibition by 1H-pyrazolo[3,4-d]pyrimidine derivatives using artificial neural network ensembles. J Chem Inf Model (2005) 0.78
A novel class of selective acetylcholinesterase inhibitors: synthesis and evaluation of (E)-2-(benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles. Molecules (2012) 0.77
Structure-function relationship between the tobamovirus TMV-Cg coat protein and the HR-like response. J Gen Virol (2008) 0.77
Life-giving caspases: revealing new roles during mouse embryo preimplantation development. Int J Dev Biol (2010) 0.77
1-Benzyl-1,2,3,4-tetrahydro-β-carboline as channel blocker of N-methyl-D-aspartate receptors. Chem Biol Drug Des (2012) 0.77
The pH sensor of the plant K+-uptake channel KAT1 is built from a sensory cloud rather than from single key amino acids. Biochem J (2012) 0.77
Molecular dynamics simulations and CD spectroscopy reveal hydration-induced unfolding of the intrinsically disordered LEA proteins COR15A and COR15B from Arabidopsis thaliana. Phys Chem Chem Phys (2016) 0.77
Effects of beta-cyclodextrin-dextran polymer on stability properties of trypsin. Biotechnol Bioeng (2003) 0.76
Protein radial distribution function (P-RDF) and Bayesian-Regularized Genetic Neural Networks for modeling protein conformational stability: chymotrypsin inhibitor 2 mutants. J Mol Graph Model (2007) 0.76
Molecular dynamics study of the archaeal aquaporin AqpM. BMC Genomics (2011) 0.76
Improved pharmacological properties for superoxide dismutase modified with mannan. Biotechnol Appl Biochem (2006) 0.76
Biosynthesis of methoxypyrazines: elucidating the structural/functional relationship of two Vitis viniferaO-methyltransferases capable of catalyzing the putative final step of the biosynthesis of 3-alkyl-2-methoxypyrazine. J Agric Food Chem (2011) 0.76
Identification of a potent and selective σ₁ receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells. Bioorg Med Chem (2011) 0.76
K₂p channels in plants and animals. Pflugers Arch (2014) 0.76
3D-QSAR modeling of non-peptide antagonists for the human luteinizing hormone-releasing hormone receptor. Med Chem (2013) 0.76
In-silico nanobio-design. A new frontier in computational biology. Curr Top Med Chem (2007) 0.75
Improved anti-inflammatory and pharmacokinetic properties for superoxide dismutase by chemical glycosidation with carboxymethylchitin. Macromol Biosci (2005) 0.75
QSAR modeling of matrix metalloproteinase inhibition by N-hydroxy-alpha-phenylsulfonylacetamide derivatives. Bioorg Med Chem (2007) 0.75
In silico comparison of antimycobacterial natural products with known antituberculosis drugs. J Chem Inf Model (2013) 0.75
QSAR models for predicting the activity of non-peptide luteinizing hormone-releasing hormone (LHRH) antagonists derived from erythromycin A using quantum chemical properties. J Mol Model (2007) 0.75
Radiofluorinated N-Octanoyl Dopamine ([(18)F]F-NOD) as a Tool To Study Tissue Distribution and Elimination of NOD in Vitro and in Vivo. J Med Chem (2016) 0.75
Proteochemometric modeling of the inhibition complexes of matrix metalloproteinases with N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives using topological autocorrelation interaction matrix and model ensemble averaging. Chem Biol Drug Des (2008) 0.75
2D autocorrelation modelling of the inhibitory activity of cytokinin-derived cyclin-dependent kinase inhibitors. Bull Math Biol (2006) 0.75
Editorial: Protein kinase inhibitors: current strategies and future prospects. Curr Pharm Des (2012) 0.75