Published in Drug Discov Today on July 30, 2011
QSAR modeling: where have you been? Where are you going to? J Med Chem (2014) 2.08
The ChEMBL database as linked open data. J Cheminform (2013) 1.28
Public domain databases for medicinal chemistry. J Med Chem (2012) 1.23
A generalizable pre-clinical research approach for orphan disease therapy. Orphanet J Rare Dis (2012) 1.16
Consistency of systematic chemical identifiers within and between small-molecule databases. J Cheminform (2012) 0.99
Activity, assay and target data curation and quality in the ChEMBL database. J Comput Aided Mol Des (2015) 0.97
Parallel worlds of public and commercial bioactive chemistry data. J Med Chem (2014) 0.97
Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data. J Cheminform (2015) 0.94
Bigger data, collaborative tools and the future of predictive drug discovery. J Comput Aided Mol Des (2014) 0.89
Are bigger data sets better for machine learning? Fusing single-point and dual-event dose response data for Mycobacterium tuberculosis. J Chem Inf Model (2014) 0.88
Dispensing processes impact apparent biological activity as determined by computational and statistical analyses. PLoS One (2013) 0.88
From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions. J Comput Aided Mol Des (2013) 0.87
Why open drug discovery needs four simple rules for licensing data and models. PLoS Comput Biol (2012) 0.86
Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance. Wiley Interdiscip Rev Comput Mol Sci (2013) 0.84
Data sharing matters. J Comput Aided Mol Des (2014) 0.82
Computational and Practical Aspects of Drug Repositioning. Assay Drug Dev Technol (2015) 0.80
The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets. J Cheminform (2015) 0.76
Experimental Errors in QSAR Modeling Sets: What We Can Do and What We Cannot Do. ACS Omega (2017) 0.75
Tales from the war on error: the art and science of curating QSAR data. J Comput Aided Mol Des (2015) 0.75
Structure Elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments. J Chem Inf Comput Sci (2004) 2.19
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining. J Cheminform (2010) 1.82
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
Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra. Magn Reson Chem (2007) 1.63
The Spectral Game: leveraging Open Data and crowdsourcing for education. J Cheminform (2009) 1.49
In silico repositioning of approved drugs for rare and neglected diseases. Drug Discov Today (2011) 1.45
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
Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration. Mol Inform (2012) 1.32
The ChEMBL database as linked open data. J Cheminform (2013) 1.28
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
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
The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes. Langmuir (2006) 1.14
Identification of "known unknowns" utilizing accurate mass data and ChemSpider. J Am Soc Mass Spectrom (2011) 1.14
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
Novel inhibitors of human organic cation/carnitine transporter (hOCTN2) via computational modeling and in vitro testing. Pharm Res (2009) 1.09
Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development. Lab Chip (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
Essential metabolites of Mycobacterium tuberculosis and their mimics. MBio (2011) 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
Scientific competency questions as the basis for semantically enriched open pharmacological space development. Drug Discov Today (2013) 1.04
Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems. Nat Prod Rep (2010) 1.04
Time for cooperation in health economics among the modelling community. Pharmacoeconomics (2010) 1.04
Automated structure verification based on 1H NMR prediction. Magn Reson Chem (2006) 1.03
Shape signatures: new descriptors for predicting cardiotoxicity in silico. Chem Res Toxicol (2008) 1.01
Comparative pharmacophore modeling of organic anion transporting polypeptides: a meta-analysis of rat Oatp1a1 and human OATP1B1. J Pharmacol Exp Ther (2005) 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
Annotating Human P-Glycoprotein Bioassay Data. Mol Inform (2012) 0.98
PXR and the regulation of apoA1 and HDL-cholesterol in rodents. Pharmacol Res (2004) 0.98
Evolution of promiscuous nuclear hormone receptors: LXR, FXR, VDR, PXR, and CAR. Mol Cell Endocrinol (2010) 0.97
Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches. J Chem Inf Model (2007) 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
The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data. Magn Reson Chem (2007) 0.96
Redefining Cheminformatics with Intuitive Collaborative Mobile Apps. Mol Inform (2012) 0.96
Fuzzy structure generation: a new efficient tool for Computer-Aided Structure Elucidation (CASE). J Chem Inf Model (2007) 0.95
Comprehensive computational assessment of ADME properties using mapping techniques. Curr Drug Discov Technol (2005) 0.95
Computational models to assign biopharmaceutics drug disposition classification from molecular structure. Pharm Res (2007) 0.94
Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data. Magn Reson Chem (2006) 0.94
Combining cheminformatics methods and pathway analysis to identify molecules with whole-cell activity against Mycobacterium tuberculosis. Pharm Res (2012) 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
A predictive ligand-based Bayesian model for human drug-induced liver injury. Drug Metab Dispos (2010) 0.93
Intrinsic disorder in nuclear hormone receptors. J Proteome Res (2008) 0.92
Identification and validation of novel human pregnane X receptor activators among prescribed drugs via ligand-based virtual screening. Drug Metab Dispos (2010) 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
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
Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing. Magn Reson Chem (2005) 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
When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold? Drug Discov Today (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
Bigger data, collaborative tools and the future of predictive drug discovery. J Comput Aided Mol Des (2014) 0.89
Kohonen maps for prediction of binding to human cytochrome P450 3A4. Drug Metab Dispos (2004) 0.88
Finding promiscuous old drugs for new uses. Pharm Res (2011) 0.88
Dispensing processes impact apparent biological activity as determined by computational and statistical analyses. PLoS One (2013) 0.88
Hybrid scoring and classification approaches to predict human pregnane X receptor activators. Pharm Res (2008) 0.88
A retrospective randomized study of asthma control in the US: results of the CHARIOT study. Curr Med Res Opin (2008) 0.87
Looking back to the future: predicting in vivo efficacy of small molecules versus Mycobacterium tuberculosis. J Chem Inf Model (2014) 0.87
Alternative business models for drug discovery. Drug Discov Today (2011) 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
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
Structure revision of asperjinone using computer-assisted structure elucidation methods. J Nat Prod (2013) 0.85
Computational prediction and validation of an expert's evaluation of chemical probes. J Chem Inf Model (2014) 0.84
Predicting inhibitors of acetylcholinesterase by regression and classification machine learning approaches with combinations of molecular descriptors. Pharm Res (2009) 0.84
Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra. Magn Reson Chem (2008) 0.84
Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease. Curr Opin Drug Discov Devel (2006) 0.84
Four disruptive strategies for removing drug discovery bottlenecks. Drug Discov Today (2012) 0.83
Chemoinformatic methods for predicting interference in drug of abuse/toxicology immunoassays. Clin Chem (2009) 0.83
Computational mapping tools for drug discovery. Drug Discov Today (2009) 0.83