Published in J Chem Inf Model on March 27, 2006
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Use of cell viability assay data improves the prediction accuracy of conventional quantitative structure-activity relationship models of animal carcinogenicity. Environ Health Perspect (2008) 1.17
Combinatorial QSAR modeling of P-glycoprotein substrates. J Chem Inf Model (2006) 1.16
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Predicting drug-induced hepatotoxicity using QSAR and toxicogenomics approaches. Chem Res Toxicol (2011) 1.11
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Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining. J Comput Aided Mol Des (2005) 0.99
Combinatorial QSAR of ambergris fragrance compounds. J Chem Inf Comput Sci (2004) 0.98
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Novel inhibitors of human histone deacetylase (HDAC) identified by QSAR modeling of known inhibitors, virtual screening, and experimental validation. J Chem Inf Model (2009) 0.98
Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methods. J Pharm Sci (2004) 0.98
Application of validated QSAR models of D1 dopaminergic antagonists for database mining. J Med Chem (2005) 0.98
Three-dimensional quantitative structure-activity relationship studies on UGT1A9-mediated 3-O-glucuronidation of natural flavonols using a pharmacophore-based comparative molecular field analysis model. J Pharmacol Exp Ther (2010) 0.97
Novel ligands for the human histamine H1 receptor: synthesis, pharmacology, and comparative molecular field analysis studies of 2-dimethylamino-5-(6)-phenyl-1,2,3,4-tetrahydronaphthalenes. Bioorg Med Chem (2006) 0.97
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Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches. Toxicol Appl Pharmacol (2013) 0.96
Three new consensus QSAR models for the prediction of Ames genotoxicity. Mutagenesis (2004) 0.96
An alternative domain near the nucleotide-binding site of Drosophila muscle myosin affects ATPase kinetics. J Mol Biol (2005) 0.94
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Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening. J Chem Inf Model (2013) 0.93
A novel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodents. Environ Health Perspect (2009) 0.93
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Chain termination and inhibition of mammalian poly(A) polymerase by modified ATP analogues. Biochem Pharmacol (2009) 0.92
QSAR modeling of human serum protein binding with several modeling techniques utilizing structure-information representation. J Med Chem (2006) 0.91
Tuning HERG out: antitarget QSAR models for drug development. Curr Top Med Chem (2014) 0.91
Inhibition of ATP synthase by chlorinated adenosine analogue. Biochem Pharmacol (2009) 0.91
kappa Nearest neighbors QSAR modeling as a variational problem: theory and applications. J Chem Inf Model (2005) 0.90
Data set modelability by QSAR. J Chem Inf Model (2014) 0.90
An updated review on drug-induced cholestasis: mechanisms and investigation of physicochemical properties and pharmacokinetic parameters. J Pharm Sci (2013) 0.89
Why academic drug discovery makes sense. Science (2006) 0.89
Retracted 3-Formylchromone interacts with cysteine 38 in p65 protein and with cysteine 179 in IκBα kinase, leading to down-regulation of nuclear factor-κB (NF-κB)-regulated gene products and sensitization of tumor cells. J Biol Chem (2011) 0.89
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A conformational change in heparan sulfate 3-O-sulfotransferase-1 is induced by binding to heparan sulfate. Biochemistry (2004) 0.88
Modeling liver-related adverse effects of drugs using knearest neighbor quantitative structure-activity relationship method. Chem Res Toxicol (2010) 0.88
Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data sets. J Chem Inf Model (2011) 0.88
Structure-based function inference using protein family-specific fingerprints. Protein Sci (2006) 0.88
Does rational selection of training and test sets improve the outcome of QSAR modeling? J Chem Inf Model (2012) 0.88
Exploring quantitative nanostructure-activity relationships (QNAR) modeling as a tool for predicting biological effects of manufactured nanoparticles. Comb Chem High Throughput Screen (2011) 0.87
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project. Environ Health Perspect (2016) 0.87
A critical assessment of combined ligand- and structure-based approaches to HERG channel blocker modeling. J Chem Inf Model (2011) 0.86
Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening. J Comput Aided Mol Des (2008) 0.86
Distance-based identification of structure motifs in proteins using constrained frequent subgraph mining. Comput Syst Bioinformatics Conf (2006) 0.86
Discrete molecular dynamics distinguishes nativelike binding poses from decoys in difficult targets. Biophys J (2012) 0.86
From laptop to benchtop to bedside: structure-based drug design on protein targets. Curr Pharm Des (2012) 0.85
Development of sulfonamide AKT PH domain inhibitors. Bioorg Med Chem (2011) 0.85
Quantitative structure-property relationship modeling of remote liposome loading of drugs. J Control Release (2011) 0.85
Electronic van der Waals surface property descriptors and genetic algorithms for developing structure-activity correlations in olfactory databases. J Chem Inf Comput Sci (2003) 0.84
Application of QSAR and shape pharmacophore modeling approaches for targeted chemical library design. Methods Mol Biol (2011) 0.84
Discovery of geranylgeranyltransferase-I inhibitors with novel scaffolds by the means of quantitative structure-activity relationship modeling, virtual screening, and experimental validation. J Med Chem (2009) 0.84
Scoring protein interaction decoys using exposed residues (SPIDER): a novel multibody interaction scoring function based on frequent geometric patterns of interfacial residues. Proteins (2012) 0.84
Evaluation of 3,3',4'-trihydroxyflavone and 3,6,4'-trihydroxyflavone (4'-O-glucuronidation) as the in vitro functional markers for hepatic UGT1A1. Mol Pharm (2011) 0.84
SULT1A3-mediated regiospecific 7-O-sulfation of flavonoids in Caco-2 cells can be explained by the relevant molecular docking studies. Mol Pharm (2012) 0.84
Recent development of anticancer therapeutics targeting Akt. Recent Pat Anticancer Drug Discov (2011) 0.84
Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening. J Chem Inf Model (2011) 0.83
Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F. J Chem Inf Model (2008) 0.83
Short communication: cheminformatics analysis to identify predictors of antiviral drug penetration into the female genital tract. AIDS Res Hum Retroviruses (2014) 0.83
Quantitative prediction of glucuronidation in humans using the in vitro- in vivo extrapolation approach. Curr Top Med Chem (2013) 0.82
Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening? Proteins (2012) 0.82
Novel insights of structure-based modeling for RNA-targeted drug discovery. J Chem Inf Model (2012) 0.82
Evaluation of the relative stability of liganded versus ligand-free protein conformations using Simplicial Neighborhood Analysis of Protein Packing (SNAPP) method. Proteins (2004) 0.82
Targeting inflammation: multiple innovative ways to reduce prostaglandin E₂. Pharm Pat Anal (2013) 0.82
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