Published in J Chem Inf Model on September 22, 2007
How large is the metabolome? A critical analysis of data exchange practices in chemistry. PLoS One (2009) 1.73
CDK-Taverna: an open workflow environment for cheminformatics. BMC Bioinformatics (2010) 1.68
The JSpecView Project: an Open Source Java viewer and converter for JCAMP-DX, and XML spectral data files. Chem Cent J (2007) 1.67
The semantics of Chemical Markup Language (CML): dictionaries and conventions. J Cheminform (2011) 1.21
XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services. BMC Bioinformatics (2009) 1.13
CMLLite: a design philosophy for CML. J Cheminform (2011) 1.08
KNIME-CDK: Workflow-driven cheminformatics. BMC Bioinformatics (2013) 0.99
The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem. J Cheminform (2012) 0.80
Chemistry publication - making the revolution. J Cheminform (2009) 0.76
The BioPAX community standard for pathway data sharing. Nat Biotechnol (2010) 9.19
Chemical Entities of Biological Interest: an update. Nucleic Acids Res (2009) 8.92
Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics. Curr Pharm Des (2006) 7.05
The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013. Nucleic Acids Res (2012) 6.90
The Blue Obelisk-interoperability in chemical informatics. J Chem Inf Model (2006) 4.88
Toward interoperable bioscience data. Nat Genet (2012) 4.72
MetaboLights--an open-access general-purpose repository for metabolomics studies and associated meta-data. Nucleic Acids Res (2012) 3.32
Open PHACTS: semantic interoperability for drug discovery. Drug Discov Today (2012) 3.15
Rhea--a manually curated resource of biochemical reactions. Nucleic Acids Res (2011) 2.87
OSCAR4: a flexible architecture for chemical text-mining. J Cheminform (2011) 2.44
Chemical markup, XML, and the World Wide Web. 4. CML schema. J Chem Inf Comput Sci (2003) 2.34
Chemical name to structure: OPSIN, an open source solution. J Chem Inf Model (2011) 2.15
The Enzyme Portal: a case study in applying user-centred design methods in bioinformatics. BMC Bioinformatics (2013) 2.14
The nature of the fourth bond in the ground state of C2: the quadruple bond conundrum. Chemistry (2014) 1.97
Bioclipse: an open source workbench for chemo- and bioinformatics. BMC Bioinformatics (2007) 1.97
One molecule, two atoms, three views, four bonds? Angew Chem Int Ed Engl (2013) 1.95
Enhancement of the chemical semantic web through the use of InChI identifiers. Org Biomol Chem (2005) 1.77
ChemicalTagger: A tool for semantic text-mining in chemistry. J Cheminform (2011) 1.75
OrChem - An open source chemistry search engine for Oracle(R). J Cheminform (2009) 1.71
Bioclipse 2: a scriptable integration platform for the life sciences. BMC Bioinformatics (2009) 1.69
CDK-Taverna: an open workflow environment for cheminformatics. BMC Bioinformatics (2010) 1.68
Representation and use of chemistry in the global electronic age. Org Biomol Chem (2004) 1.65
Quadruple bonding in C2 and analogous eight-valence electron species. Nat Chem (2012) 1.62
Chemical markup, XML, and the world wide web. 6. CMLReact, an XML vocabulary for chemical reactions. J Chem Inf Model (2006) 1.58
MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms. Nucleic Acids Res (2006) 1.57
Bioinformatics meets user-centred design: a perspective. PLoS Comput Biol (2012) 1.55
The chemical information ontology: provenance and disambiguation for chemical data on the biological semantic web. PLoS One (2011) 1.52
Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language. J Chem Inf Model (2008) 1.51
The Spectral Game: leveraging Open Data and crowdsourcing for education. J Cheminform (2009) 1.49
SPECTRa: the deposition and validation of primary chemistry research data in digital repositories. J Chem Inf Model (2008) 1.48
Minimum information about a bioactive entity (MIABE). Nat Rev Drug Discov (2011) 1.44
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age. J Cheminform (2011) 1.44
A computational evaluation of the evidence for the synthesis of 1,3-dimethylcyclobutadiene in the solid state and aqueous solution. Chemistry (2013) 1.39
Chemical markup, XML, and the World Wide Web. 5. Applications of chemical metadata in RSS aggregators. J Chem Inf Comput Sci (2004) 1.37
MACiE: a database of enzyme reaction mechanisms. Bioinformatics (2005) 1.32
The role of reporting standards for metabolite annotation and identification in metabolomic studies. Gigascience (2013) 1.31
Userscripts for the life sciences. BMC Bioinformatics (2007) 1.29
Dovetailing biology and chemistry: integrating the Gene Ontology with the ChEBI chemical ontology. BMC Genomics (2013) 1.27
New developments on the cheminformatics open workflow environment CDK-Taverna. J Cheminform (2011) 1.27
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. J Cheminform (2011) 1.22
Mining chemical information from open patents. J Cheminform (2011) 1.21
Natural product-likeness score revisited: an open-source, open-data implementation. BMC Bioinformatics (2012) 1.19
A database for chemical proteomics: ChEBI. Methods Mol Biol (2012) 1.19
Using workflows to explore and optimise named entity recognition for chemistry. PLoS One (2011) 1.19
Chemistry in bioinformatics. BMC Bioinformatics (2005) 1.18
The vicinal difluoro motif: The synthesis and conformation of erythro- and threo- diastereoisomers of 1,2-difluorodiphenylethanes, 2,3-difluorosuccinic acids and their derivatives. Beilstein J Org Chem (2006) 1.17
XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services. BMC Bioinformatics (2009) 1.13
Towards interoperable and reproducible QSAR analyses: Exchange of datasets. J Cheminform (2010) 1.11
CML: Evolution and design. J Cheminform (2011) 1.10
In support of the BMRB. Nat Struct Mol Biol (2012) 1.09
CMLLite: a design philosophy for CML. J Cheminform (2011) 1.08
The MetaboLights repository: curation challenges in metabolomics. Database (Oxford) (2013) 1.08
Elemental composition determination based on MS(n). Bioinformatics (2011) 1.07
Incidence of cancers following orthotopic liver transplantation in a single center: comparison with national cancer incidence rates for England and Wales. Transplantation (2005) 1.05
Digital data repositories in chemistry and their integration with journals and electronic notebooks. J Chem Inf Model (2014) 1.05
So what have data standards ever done for us? The view from metabolomics. Genome Med (2010) 1.03
Chemical documents: machine understanding and automated information extraction. Org Biomol Chem (2004) 1.01
LipidHome: a database of theoretical lipids optimized for high throughput mass spectrometry lipidomics. PLoS One (2013) 1.00
Persistent urinary incontinence and delivery mode history: a six-year longitudinal study. BJOG (2006) 1.00
KNIME-CDK: Workflow-driven cheminformatics. BMC Bioinformatics (2013) 0.99
On the determination of the stereochemistry of semisynthetic natural product analogues using chiroptical spectroscopy: desulfurization of epidithiodioxopiperazine fungal metabolites. Chemistry (2011) 0.98
Evolutionary-algorithm-based strategy for computer-assisted structure elucidation. J Chem Inf Comput Sci (2004) 0.96
Geminal bismethylation prevents polyketide oxidation and dimerization in the benastatin pathway. Angew Chem Int Ed Engl (2007) 0.95
Structure-based classification and ontology in chemistry. J Cheminform (2012) 0.95
A study in mauve: unveiling Perkin's dye in historic samples. Chemistry (2008) 0.92
SemanticEye: a semantic web application to rationalize and enhance chemical electronic publishing. J Chem Inf Model (2006) 0.92
OntoQuery: easy-to-use web-based OWL querying. Bioinformatics (2013) 0.92
A tricyclic aromatic isomer of hexasilabenzene. Science (2010) 0.91
A computational investigation of the structure of polythiocyanogen. Dalton Trans (2008) 0.90
Open bibliography for science, technology, and medicine. J Cheminform (2011) 0.90
An evaluation of Birmingham Own Health telephone care management service among patients with poorly controlled diabetes. A retrospective comparison with the General Practice Research Database. BMC Public Health (2011) 0.89
Communication and re-use of chemical information in bioscience. BMC Bioinformatics (2005) 0.89
Building blocks for automated elucidation of metabolites: machine learning methods for NMR prediction. BMC Bioinformatics (2008) 0.87
Crocker, not Armit and Robinson, begat the six aromatic electrons. Chem Rev (2005) 0.87
The EBI enzyme portal. Nucleic Acids Res (2012) 0.86
Successful computational modeling of isobornyl chloride ion-pair mechanisms. J Org Chem (2010) 0.86
Metingear: a development environment for annotating genome-scale metabolic models. Bioinformatics (2013) 0.86
Structural reassignment of obtusallenes V, VI, and VII by GIAO-based density functional prediction. J Nat Prod (2008) 0.86
A large-scale protein-function database. Nat Chem Biol (2010) 0.86
Synthetic, structural, mechanistic, and computational studies on single-site beta-diketiminate tin(II) initiators for the polymerization of rac-lactide. J Am Chem Soc (2006) 0.86
Self-organizing ontology of biochemically relevant small molecules. BMC Bioinformatics (2012) 0.85
Dissemination of metabolomics results: role of MetaboLights and COSMOS. Gigascience (2013) 0.84
N-heterocyclic carbene coordinated neutral and cationic heavier cyclopropylidenes. Angew Chem Int Ed Engl (2014) 0.83