Published in Drug Discov Today on October 21, 2010
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ZINC: a free tool to discover chemistry for biology. J Chem Inf Model (2012) 6.57
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Relating drug-protein interaction network with drug side effects. Bioinformatics (2012) 1.10
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Computational models for in-vitro anti-tubercular activity of molecules based on high-throughput chemical biology screening datasets. BMC Pharmacol (2012) 1.03
Systematic approaches towards the development of host-directed antiviral therapeutics. Int J Mol Sci (2011) 1.01
Evolving BioAssay Ontology (BAO): modularization, integration and applications. J Biomed Semantics (2014) 1.01
New Perspectives on How to Discover Drugs from Herbal Medicines: CAM's Outstanding Contribution to Modern Therapeutics. Evid Based Complement Alternat Med (2013) 1.00
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The eTOX data-sharing project to advance in silico drug-induced toxicity prediction. Int J Mol Sci (2014) 0.98
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PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem. Bioinformatics (2011) 0.94
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CheNER: chemical named entity recognizer. Bioinformatics (2013) 0.90
Discovery of Small Molecule Kappa Opioid Receptor Agonist and Antagonist Chemotypes through a HTS and Hit Refinement Strategy. ACS Chem Neurosci (2012) 0.89
Qualitative prediction of blood-brain barrier permeability on a large and refined dataset. J Comput Aided Mol Des (2011) 0.89
Bigger data, collaborative tools and the future of predictive drug discovery. J Comput Aided Mol Des (2014) 0.89
Towards structural systems pharmacology to study complex diseases and personalized medicine. PLoS Comput Biol (2014) 0.87
Extracting and connecting chemical structures from text sources using chemicalize.org. J Cheminform (2013) 0.87
Ligand binding studies, preliminary structure-activity relationship and detailed mechanistic characterization of 1-phenyl-6,6-dimethyl-1,3,5-triazine-2,4-diamine derivatives as inhibitors of Escherichia coli dihydrofolate reductase. Eur J Med Chem (2015) 0.86
Predicting drug side effects by multi-label learning and ensemble learning. BMC Bioinformatics (2015) 0.85
Large-scale chemical similarity networks for target profiling of compounds identified in cell-based chemical screens. PLoS Comput Biol (2015) 0.84
CheNER: a tool for the identification of chemical entities and their classes in biomedical literature. J Cheminform (2015) 0.84
CancerHSP: anticancer herbs database of systems pharmacology. Sci Rep (2015) 0.82
Large-scale reverse docking profiles and their applications. BMC Bioinformatics (2012) 0.81
Identification of potential inhibitors based on compound proposal contest: Tyrosine-protein kinase Yes as a target. Sci Rep (2015) 0.81
Discovery of small molecule inhibitors of MyD88-dependent signaling pathways using a computational screen. Sci Rep (2015) 0.80
SANCDB: a South African natural compound database. J Cheminform (2015) 0.80
Pathway analysis for drug repositioning based on public database mining. J Chem Inf Model (2014) 0.80
Molecular analysis of β-lactamase genes to understand their differential expression in strains of Yersinia enterocolitica biotype 1A. Sci Rep (2014) 0.80
QSAR modeling of imbalanced high-throughput screening data in PubChem. J Chem Inf Model (2014) 0.79
HDACiDB: a database for histone deacetylase inhibitors. Drug Des Devel Ther (2015) 0.79
Novel multifunctional pharmacology of lobinaline, the major alkaloid from Lobelia cardinalis. Fitoterapia (2016) 0.78
CYPSI: a structure-based interface for cytochrome P450s and ligands in Arabidopsis thaliana. BMC Bioinformatics (2012) 0.77
eMatchSite: sequence order-independent structure alignments of ligand binding pockets in protein models. PLoS Comput Biol (2014) 0.77
Challenges in secondary analysis of high throughput screening data. Pac Symp Biocomput (2014) 0.77
Glycyrrhetinic acid and E.resveratroloside act as potential plant derived compounds against dopamine receptor D3 for Parkinson's disease: a pharmacoinformatics study. Drug Des Devel Ther (2014) 0.77
Gene-Set Local Hierarchical Clustering (GSLHC)-A Gene Set-Based Approach for Characterizing Bioactive Compounds in Terms of Biological Functional Groups. PLoS One (2015) 0.76
Securely measuring the overlap between private datasets with cryptosets. PLoS One (2015) 0.76
Identification of MDP (muramyl dipeptide)-binding key domains in NOD2 (nucleotide-binding and oligomerization domain-2) receptor of Labeo rohita. Fish Physiol Biochem (2012) 0.76
Treatment of Hypertension with Combination of Lisinopril/Hydrochlorothiazide. Med Arch (2016) 0.75
Predicting potential drug-drug interactions by integrating chemical, biological, phenotypic and network data. BMC Bioinformatics (2017) 0.75
DrugQuest - a text mining workflow for drug association discovery. BMC Bioinformatics (2016) 0.75
Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer. Bioinformation (2015) 0.75
Predicting perfect drug candidates: Molecular docking 2.0. J Pharm Bioallied Sci (2014) 0.75
In Silico Screening of Antibacterial Compounds from Herbal Sources Against Vibrio cholerae. Pharmacogn Mag (2015) 0.75
Predicting cancer-relevant proteins using an improved molecular similarity ensemble approach. Oncotarget (2016) 0.75
SARConnect: A Tool to Interrogate the Connectivity Between Proteins, Chemical Structures and Activity Data. Mol Inform (2012) 0.75
Interference of Bilirubin in the Determination of Magnesium with Methyl Thymol Blue. Mater Sociomed (2015) 0.75
In silico study on Penicillin derivatives and Cephalosporins for upper respiratory tract bacterial pathogens. 3 Biotech (2013) 0.75
An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes. Sci Rep (2017) 0.75
In Silico Modeling of Indigo and Tyrian Purple Single-Electron Nano-Transistors Using Density Functional Theory Approach. Nanoscale Res Lett (2017) 0.75
Extraction and validation of substructure profiles for enriching compound libraries. J Comput Aided Mol Des (2012) 0.75
Local Alignment of Ligand Binding Sites in Proteins for Polypharmacology and Drug Repositioning. Methods Mol Biol (2017) 0.75
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From genomics to chemical genomics: new developments in KEGG. Nucleic Acids Res (2006) 44.35
KEGG for representation and analysis of molecular networks involving diseases and drugs. Nucleic Acids Res (2009) 28.60
CDD: a Conserved Domain Database for protein classification. Nucleic Acids Res (2005) 18.85
CDD: a database of conserved domain alignments with links to domain three-dimensional structure. Nucleic Acids Res (2002) 18.54
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The druggable genome. Nat Rev Drug Discov (2002) 13.61
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PubChem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Res (2009) 11.05
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities. Nucleic Acids Res (2006) 10.36
NIH Molecular Libraries Initiative. Science (2004) 7.04
An overview of the PubChem BioAssay resource. Nucleic Acids Res (2009) 4.75
The druggable genome: an update. Drug Discov Today (2005) 4.48
High-throughput assays for promiscuous inhibitors. Nat Chem Biol (2005) 4.32
The art of the chemical probe. Nat Chem Biol (2010) 3.85
IUPHAR-DB: the IUPHAR database of G protein-coupled receptors and ion channels. Nucleic Acids Res (2008) 3.76
Target profiling of small molecules by chemical proteomics. Nat Chem Biol (2009) 3.20
Drug discovery using chemical systems biology: identification of the protein-ligand binding network to explain the side effects of CETP inhibitors. PLoS Comput Biol (2009) 2.84
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI). Interview by Wendy A. Warr. J Comput Aided Mol Des (2009) 2.76
A crowdsourcing evaluation of the NIH chemical probes. Nat Chem Biol (2009) 2.29
Novel trends in high-throughput screening. Curr Opin Pharmacol (2009) 2.23
Probing the probes: fitness factors for small molecule tools. Chem Biol (2010) 2.08
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PubChem as a source of polypharmacology. J Chem Inf Model (2009) 1.68
A survey of across-target bioactivity results of small molecules in PubChem. Bioinformatics (2009) 1.39
What's in a number? Nat Rev Drug Discov (2006) 0.91
Drug target central. Expert Opin Drug Discov (2009) 0.91
Perfecting probes. Nat Chem Biol (2009) 0.89
Database resources of the National Center for Biotechnology Information. Nucleic Acids Res (2005) 22.98
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Database resources of the National Center for Biotechnology Information. Nucleic Acids Res (2008) 21.36
CDD: a Conserved Domain Database for the functional annotation of proteins. Nucleic Acids Res (2010) 19.07
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CDD: a Conserved Domain Database for protein classification. Nucleic Acids Res (2005) 18.85
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CDD: a database of conserved domain alignments with links to domain three-dimensional structure. Nucleic Acids Res (2002) 18.54
CD-Search: protein domain annotations on the fly. Nucleic Acids Res (2004) 16.76
Open mass spectrometry search algorithm. J Proteome Res (2004) 15.25
CDD: a curated Entrez database of conserved domain alignments. Nucleic Acids Res (2003) 14.38
CDART: protein homology by domain architecture. Genome Res (2002) 12.95
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CDD: a conserved domain database for interactive domain family analysis. Nucleic Acids Res (2006) 11.41
PubChem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Res (2009) 11.05
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CDD: specific functional annotation with the Conserved Domain Database. Nucleic Acids Res (2008) 10.73
Database resources of the National Center for Biotechnology Information. Nucleic Acids Res (2011) 8.62
MMDB: annotating protein sequences with Entrez's 3D-structure database. Nucleic Acids Res (2006) 7.57
CDD: conserved domains and protein three-dimensional structure. Nucleic Acids Res (2012) 6.39
MMDB: Entrez's 3D-structure database. Nucleic Acids Res (2003) 6.14
Mortality among hospitalized Medicare beneficiaries in the first 2 years following ACGME resident duty hour reform. JAMA (2007) 5.81
Loss of integrin alpha(v)beta8 on dendritic cells causes autoimmunity and colitis in mice. Nature (2007) 4.94
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MMDB: Entrez's 3D-structure database. Nucleic Acids Res (2002) 4.42
Comparison of sequence and structure alignments for protein domains. Proteins (2002) 4.24
Loss of integrin alpha(v)beta6-mediated TGF-beta activation causes Mmp12-dependent emphysema. Nature (2003) 4.02
PubChem's BioAssay Database. Nucleic Acids Res (2011) 3.74
Failure-to-rescue: comparing definitions to measure quality of care. Med Care (2007) 3.16
One-unit versus two-unit cord-blood transplantation for hematologic cancers. N Engl J Med (2014) 3.07
IL-17A produced by αβ T cells drives airway hyper-responsiveness in mice and enhances mouse and human airway smooth muscle contraction. Nat Med (2012) 2.47
Outcome of a workshop on archiving structural models of biological macromolecules. Structure (2006) 2.32
PubChem BioAssay: 2014 update. Nucleic Acids Res (2013) 2.14
MMDB: 3D structures and macromolecular interactions. Nucleic Acids Res (2011) 2.06
The PubChem chemical structure sketcher. J Cheminform (2009) 1.98
Did duty hour reform lead to better outcomes among the highest risk patients? J Gen Intern Med (2009) 1.92
Inferred Biomolecular Interaction Server--a web server to analyze and predict protein interacting partners and binding sites. Nucleic Acids Res (2009) 1.85
The ventricular volume variability study of the Pediatric Heart Network: study design and impact of beat averaging and variable type on the reproducibility of echocardiographic measurements in children with chronic dilated cardiomyopathy. J Am Soc Echocardiogr (2012) 1.82
Annotation of functional sites with the Conserved Domain Database. Database (Oxford) (2012) 1.81
MMDB and VAST+: tracking structural similarities between macromolecular complexes. Nucleic Acids Res (2013) 1.79
Structure-based virtual screening for drug discovery: a problem-centric review. AAPS J (2012) 1.68
Clinical features and factors associated with severity and fatality among patients with severe fever with thrombocytopenia syndrome Bunyavirus infection in Northeast China. PLoS One (2013) 1.67
Aggressive treatment style and surgical outcomes. Health Serv Res (2010) 1.66
Hospital teaching intensity, patient race, and surgical outcomes. Arch Surg (2009) 1.65
Phosphorylation of human Argonaute proteins affects small RNA binding. Nucleic Acids Res (2010) 1.64
SUMO1 modification of PTEN regulates tumorigenesis by controlling its association with the plasma membrane. Nat Commun (2012) 1.58
Nanosized zinc oxide particles induce neural stem cell apoptosis. Nanotechnology (2009) 1.56
Modeling the evolution of protein domain architectures using maximum parsimony. J Mol Biol (2006) 1.53
Cytokine and chemokine levels in patients with severe fever with thrombocytopenia syndrome virus. PLoS One (2012) 1.45
Finding biologically relevant protein domain interactions: conserved binding mode analysis. Protein Sci (2005) 1.44
Regulation of DNA repair fidelity by molecular checkpoints: "gates" in DNA polymerase beta's substrate selection. Biochemistry (2006) 1.40
A survey of across-target bioactivity results of small molecules in PubChem. Bioinformatics (2009) 1.39
lncRNA H19/miR-675 axis represses prostate cancer metastasis by targeting TGFBI. FEBS J (2014) 1.36
PubChem3D: a new resource for scientists. J Cheminform (2011) 1.31
Structure-based cleavage mechanism of Thermus thermophilus Argonaute DNA guide strand-mediated DNA target cleavage. Proc Natl Acad Sci U S A (2013) 1.26
The identification of complete domains within protein sequences using accurate E-values for semi-global alignment. Nucleic Acids Res (2007) 1.24
Developing and validating predictive decision tree models from mining chemical structural fingerprints and high-throughput screening data in PubChem. BMC Bioinformatics (2008) 1.24
Functional specificity lies within the properties and evolutionary changes of amino acids. J Mol Biol (2007) 1.23
A novel method for mining highly imbalanced high-throughput screening data in PubChem. Bioinformatics (2009) 1.19
Variability of M-mode versus two-dimensional echocardiography measurements in children with dilated cardiomyopathy. Pediatr Cardiol (2013) 1.17
Evolution of protein binding modes in homooligomers. J Mol Biol (2009) 1.17
IBIS (Inferred Biomolecular Interaction Server) reports, predicts and integrates multiple types of conserved interactions for proteins. Nucleic Acids Res (2011) 1.16
Refining multiple sequence alignments with conserved core regions. Nucleic Acids Res (2006) 1.15
The αvβ6 integrin modulates airway hyperresponsiveness in mice by regulating intraepithelial mast cells. J Clin Invest (2012) 1.13
A comparison of position-specific score matrices based on sequence and structure alignments. Protein Sci (2002) 1.13
Identifying compound-target associations by combining bioactivity profile similarity search and public databases mining. J Chem Inf Model (2011) 1.12
Molecular determinants for ATP-binding in proteins: a data mining and quantum chemical analysis. J Mol Biol (2004) 1.07
Dietary quality 1 year after diagnosis of coronary heart disease. J Am Diet Assoc (2008) 1.06
Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes. J Comput Chem (2010) 1.05
PubChem3D: Biologically relevant 3-D similarity. J Cheminform (2011) 1.04
Identification of microRNA transcriptome involved in human natural killer cell activation. Immunol Lett (2012) 1.04
Automatic perception of organic molecules based on essential structural information. J Chem Inf Model (2007) 1.03
In Vivo evaluation of a PAMAM-cystamine-(Gd-DO3A) conjugate as a biodegradable macromolecular MRI contrast agent. Exp Biol Med (Maywood) (2007) 1.03
DNA polymerase beta catalysis: are different mechanisms possible? J Am Chem Soc (2007) 1.02
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Fast 3D shape screening of large chemical databases through alignment-recycling. Chem Cent J (2007) 1.00
The impact of resident duty hour reform on hospital readmission rates among Medicare beneficiaries. J Gen Intern Med (2010) 0.99
PubChem3D: Conformer generation. J Cheminform (2011) 0.99
Assessing data quality of peptide mass spectra obtained by quadrupole ion trap mass spectrometry. J Proteome Res (2005) 0.99
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PubChem3D: Similar conformers. J Cheminform (2011) 0.98
Exploring functional roles of multibinding protein interfaces. Protein Sci (2009) 0.97
PubChem3D: Diversity of shape. J Cheminform (2011) 0.97
PubChem3D: conformer ensemble accuracy. J Cheminform (2013) 0.96