Published in Drug Discov Today on June 09, 2009
Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets. J Chem Inf Model (2015) 0.88
Fusing dual-event data sets for Mycobacterium tuberculosis machine learning models and their evaluation. J Chem Inf Model (2013) 0.85
Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014-2015). J Chem Inf Model (2016) 0.76
Supervised extensions of chemography approaches: case studies of chemical liabilities assessment. J Cheminform (2014) 0.75
Lost in chemical space? Maps to support organometallic catalysis. Chem Cent J (2015) 0.75
Web-based 3D-visualization of the DrugBank chemical space. J Cheminform (2016) 0.75
A novel method for generation of signature networks as biomarkers from complex high throughput data. Toxicol Lett (2005) 1.71
Rapid identification of P-glycoprotein substrates and inhibitors. Drug Metab Dispos (2006) 1.68
Novel web-based tools combining chemistry informatics, biology and social networks for drug discovery. Drug Discov Today (2009) 1.40
Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation. Drug Discov Today (2012) 1.39
Design, synthesis, cytoselective toxicity, structure-activity relationships, and pharmacophore of thiazolidinone derivatives targeting drug-resistant lung cancer cells. J Med Chem (2008) 1.37
Integration of virtual screening with high-throughput flow cytometry to identify novel small molecule formylpeptide receptor antagonists. Mol Pharmacol (2005) 1.37
Computational models for drug inhibition of the human apical sodium-dependent bile acid transporter. Mol Pharm (2009) 1.26
Mobile apps for chemistry in the world of drug discovery. Drug Discov Today (2011) 1.26
Methods for predicting human drug metabolism. Adv Clin Chem (2007) 1.24
VEGF/VEGFR signalling as a target for inhibiting angiogenesis. Expert Opin Investig Drugs (2007) 1.23
A quality alert and call for improved curation of public chemistry databases. Drug Discov Today (2011) 1.22
Molecular determinants of substrate/inhibitor binding to the human and rabbit renal organic cation transporters hOCT2 and rbOCT2. Mol Pharmacol (2005) 1.21
New predictive models for blood-brain barrier permeability of drug-like molecules. Pharm Res (2008) 1.20
The importance of discerning shape in molecular pharmacology. Trends Pharmacol Sci (2009) 1.17
A generalizable pre-clinical research approach for orphan disease therapy. Orphanet J Rare Dis (2012) 1.16
Pharmacophore-based discovery of ligands for drug transporters. Adv Drug Deliv Rev (2006) 1.15
Reaching out to collaborators: crowdsourcing for pharmaceutical research. Pharm Res (2010) 1.14
A comprehensive in vitro and in silico analysis of antibiotics that activate pregnane X receptor and induce CYP3A4 in liver and intestine. Drug Metab Dispos (2008) 1.14
Bacterial peptide recognition and immune activation facilitated by human peptide transporter PEPT2. Am J Respir Cell Mol Biol (2008) 1.13
Using molecular similarity to highlight the challenges of routine immunoassay-based drug of abuse/toxicology screening in emergency medicine. BMC Emerg Med (2009) 1.12
Property-based design of GPCR-targeted library. J Chem Inf Comput Sci (2002) 1.10
In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends, problems and solutions. Curr Med Chem (2006) 1.09
Novel inhibitors of human organic cation/carnitine transporter (hOCTN2) via computational modeling and in vitro testing. Pharm Res (2009) 1.09
Elucidating the 'Jekyll and Hyde' nature of PXR: the case for discovering antagonists or allosteric antagonists. Pharm Res (2009) 1.09
Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1. Mol Pharmacol (2003) 1.08
Evolution of the bile salt nuclear receptor FXR in vertebrates. J Lipid Res (2008) 1.08
Molecular determinants of ligand selectivity for the human multidrug and toxin extruder proteins MATE1 and MATE2-K. J Pharmacol Exp Ther (2012) 1.07
Multifaceted roles of ultra-rare and rare disease patients/parents in drug discovery. Drug Discov Today (2013) 1.07
Ligand specificity and evolution of liver X receptors. J Steroid Biochem Mol Biol (2008) 1.06
Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates. Drug Discov Today (2012) 1.05
Chemical target and pathway toxicity mechanisms defined in primary human cell systems. J Pharmacol Toxicol Methods (2009) 1.04
Using open source computational tools for predicting human metabolic stability and additional absorption, distribution, metabolism, excretion, and toxicity properties. Drug Metab Dispos (2010) 1.04
Essential metabolites of Mycobacterium tuberculosis and their mimics. MBio (2011) 1.04
Time for cooperation in health economics among the modelling community. Pharmacoeconomics (2010) 1.04
Comparative pharmacophore modeling of organic anion transporting polypeptides: a meta-analysis of rat Oatp1a1 and human OATP1B1. J Pharmacol Exp Ther (2005) 1.01
Shape signatures: new descriptors for predicting cardiotoxicity in silico. Chem Res Toxicol (2008) 1.01
Structure-activity relationship for FDA approved drugs as inhibitors of the human sodium taurocholate cotransporting polypeptide (NTCP). Mol Pharm (2013) 0.99
Machine learning methods and docking for predicting human pregnane X receptor activation. Chem Res Toxicol (2008) 0.99
Recent progress in discovery and development of antimitotic agents. Anticancer Agents Med Chem (2007) 0.98
PXR and the regulation of apoA1 and HDL-cholesterol in rodents. Pharmacol Res (2004) 0.98
Caspase activity modulators as anticancer agents. Anticancer Agents Med Chem (2008) 0.98
Evolution of promiscuous nuclear hormone receptors: LXR, FXR, VDR, PXR, and CAR. Mol Cell Endocrinol (2010) 0.97
Parallel worlds of public and commercial bioactive chemistry data. J Med Chem (2014) 0.97
Structural biology and function of solute transporters: implications for identifying and designing substrates. Drug Metab Rev (2002) 0.97
Computational approaches that predict metabolic intermediate complex formation with CYP3A4 (+b5). Drug Metab Dispos (2007) 0.96
Exploring the chemogenomic knowledge space with annotated chemical libraries. Curr Opin Chem Biol (2004) 0.96
Redefining Cheminformatics with Intuitive Collaborative Mobile Apps. Mol Inform (2012) 0.96
Comprehensive computational assessment of ADME properties using mapping techniques. Curr Drug Discov Technol (2005) 0.95
Combining cheminformatics methods and pathway analysis to identify molecules with whole-cell activity against Mycobacterium tuberculosis. Pharm Res (2012) 0.94
Computational models to assign biopharmaceutics drug disposition classification from molecular structure. Pharm Res (2007) 0.94
Novel yeast-based strategy unveils antagonist binding regions on the nuclear xenobiotic receptor PXR. J Biol Chem (2013) 0.93
Integrated in silico-in vitro strategy for addressing cytochrome P450 3A4 time-dependent inhibition. Chem Res Toxicol (2010) 0.93
Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening. J Chem Inf Model (2013) 0.93
Identification and validation of novel human pregnane X receptor activators among prescribed drugs via ligand-based virtual screening. Drug Metab Dispos (2010) 0.92
Intrinsic disorder in nuclear hormone receptors. J Proteome Res (2008) 0.92
Optimizing higher throughput methods to assess drug-drug interactions for CYP1A2, CYP2C9, CYP2C19, CYP2D6, rCYP2D6, and CYP3A4 in vitro using a single point IC(50). J Biomol Screen (2002) 0.91
Drug discovery using support vector machines. The case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions. J Chem Inf Comput Sci (2003) 0.91
Synthesis and structure-activity relationship of 4-substituted 2-(2-acetyloxyethyl)-8-(morpholine-4-sulfonyl)pyrrolo[3,4-c]quinoline-1,3-diones as potent caspase-3 inhibitors. J Med Chem (2005) 0.91
Pharmacophore modeling of cytochromes P450. Adv Drug Deliv Rev (2002) 0.90
Effects of antipsychotic drugs on I(to), I (Na), I (sus), I (K1), and hERG: QT prolongation, structure activity relationship, and network analysis. Pharm Res (2006) 0.90
Quantitative structure activity relationship for inhibition of human organic cation/carnitine transporter. Mol Pharm (2010) 0.90
Insights for human ether-a-go-go-related gene potassium channel inhibition using recursive partitioning and Kohonen and Sammon mapping techniques. J Med Chem (2006) 0.90
Reengineering the pharmaceutical industry by crash-testing molecules. Drug Discov Today (2005) 0.90
Computational models for neglected diseases: gaps and opportunities. Pharm Res (2013) 0.89
Troubleshooting computational methods in drug discovery. J Pharmacol Toxicol Methods (2010) 0.89
The evolution of farnesoid X, vitamin D, and pregnane X receptors: insights from the green-spotted pufferfish (Tetraodon nigriviridis) and other non-mammalian species. BMC Biochem (2011) 0.89
Kohonen maps for prediction of binding to human cytochrome P450 3A4. Drug Metab Dispos (2004) 0.88
Advanced exact structure searching in large databases of chemical compounds. J Chem Inf Comput Sci (2003) 0.88
Hybrid scoring and classification approaches to predict human pregnane X receptor activators. Pharm Res (2008) 0.88
Alternative business models for drug discovery. Drug Discov Today (2011) 0.87
A retrospective randomized study of asthma control in the US: results of the CHARIOT study. Curr Med Res Opin (2008) 0.87
The major human pregnane X receptor (PXR) splice variant, PXR.2, exhibits significantly diminished ligand-activated transcriptional regulation. Drug Metab Dispos (2009) 0.87
Human immunodeficiency virus protease inhibitors interact with ATP binding cassette transporter 4/multidrug resistance protein 4: a basis for unanticipated enhanced cytotoxicity. Mol Pharmacol (2013) 0.87
In silico estimation of DMSO solubility of organic compounds for bioscreening. J Biomol Screen (2004) 0.86
Modeling of active transport systems. Adv Drug Deliv Rev (2002) 0.86
Why open drug discovery needs four simple rules for licensing data and models. PLoS Comput Biol (2012) 0.86
Modeling of human cytochrome p450-mediated drug metabolism using unsupervised machine learning approach. J Med Chem (2003) 0.85
Predicting inhibitors of acetylcholinesterase by regression and classification machine learning approaches with combinations of molecular descriptors. Pharm Res (2009) 0.84
Computational prediction and validation of an expert's evaluation of chemical probes. J Chem Inf Model (2014) 0.84
Chemoinformatic methods for predicting interference in drug of abuse/toxicology immunoassays. Clin Chem (2009) 0.83
Why we should be vigilant: drug cytotoxicity observed with in vitro transporter inhibition studies. Biochem Pharmacol (2010) 0.83
Drug transporters on arachnoid barrier cells contribute to the blood-cerebrospinal fluid barrier. Drug Metab Dispos (2013) 0.83
Quantitative structure activity relationships for the glucuronidation of simple phenols by expressed human UGT1A6 and UGT1A9. Drug Metab Dispos (2002) 0.83
Classification of metabolites with kernel-partial least squares (K-PLS). Drug Metab Dispos (2006) 0.82
Recent progress in development of non-ATP competitive small-molecule inhibitors of protein kinases. Mini Rev Med Chem (2006) 0.82
Molecular similarity methods for predicting cross-reactivity with therapeutic drug monitoring immunoassays. Ther Drug Monit (2009) 0.82
Halogenated ligands and their interactions with amino acids: implications for structure-activity and structure-toxicity relationships. J Mol Graph Model (2008) 0.82
Quantitative structure-metabolism relationship modeling of metabolic N-dealkylation reaction rates. Drug Metab Dispos (2004) 0.81
Applications and limitations of in silico models in drug discovery. Methods Mol Biol (2012) 0.81
Two farnesoid X receptor alpha isoforms in Japanese medaka (Oryzias latipes) are differentially activated in vitro. Aquat Toxicol (2010) 0.81
Targeting drug transporters - combining in silico and in vitro approaches to predict in vivo. Methods Mol Biol (2010) 0.81
Understanding nuclear receptors using computational methods. Drug Discov Today (2009) 0.80