ChemSpider:: An Online Chemical Information Resource

By Harry E. Pence, Antony J. Williams. 2010

1,113 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Computational Chemistry & Drug Discovery

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Citations in the corpus

Molecular Docking and Structure-Based Drug Design Strategies (2015, methodology): “Database Zinc [175,176] PubChem [177,178] ChemSpider [179,180] ChEMBL [181,182] NuBBE DB [183,184] ChemBank [185,186] eMolecules [187] DrugBank [188,189] Binding DB [190,191] In a following step, the prepared database is docked into the target binding site.”
Ambiguity of non-systematic chemical identifiers within and between small-molecule databases (2015, methodology): “ChemSpider is a chemical database containing information of compounds gathered from over 500 different data sources [20].”
The ChEMBL database as linked open data (2013, methodology): “Triples for compounds link out to ChemSpider using the complementary index and OpenMolecules RDF using InChI values [8,24,25].”
Molecular fingerprint similarity search in virtual screening. (2015, methodology): “• ChemSpider [57–59]: ChemSpider also supports similarity searching with Tanimoto (and other metrics) thresholds.”
TCMSP: a database of systems pharmacology for drug discovery from herbal medicines (2014, methodology): “Structure files of molecules were downloaded from PubChem [18] Compound database, ChEMBL [19] and ChemSpider [20], or produced by ISIS Draw 2.5 (MDL Information Systems, Inc.) and further optimized by Sybyl 6.9 (Tripos, Inc.) with Sybyl force field and default parameters [2,21].”
Structure-Based Virtual Screening: From Classical to Artificial Intelligence (2020, methodology): “Previous contact is needed for the download of more structures, and ChemSpider is therefore not a totally free database.”
Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics (2018, background): “PubChem [32] All small molecules Small molecules, metadata ChemSpider [33] All small molecules Small molecules, curated data KEGG [34] Metabolites Pathway database, multiple species MetaCyc [35] Metabolites Pathway database, multiple species BRENDA [36] Enzymes Enzyme and metabolism data HMDB [37]…”
Review on natural products databases: where to find data in 2020 (2020, background): “It contains over 3500 NPs, although, similarly to ChEMBL, this number is very underestimated due to the unclear labelling of compounds as NPs. ChemSpider is a chemical database offering very rich metadata, cross-references to a lot of other chemical sources and advanced search.”
The IUPHAR/BPS Guide to PHARMACOLOGY: an expert-driven knowledgebase of drug targets and their ligands (2013, background): “While the entire Key is used for exact-match searches of ChemSpider, the Google search uses just the inner ‘layer’ of 14 characters approximating to the basic molecular connectivity.”
The Cambridge Structural Database (2016, methodology): “Discoverability of data by chemists and biologists is enabled by establishing links to datasets from services such as ChemSpider (Pence & Williams, 2010) and PubChem (Bolton et al., 2008).”
Molecular Generation with Recurrent Neural Networks (RNNs) (2017, background): “The number has been estimated to be between 1023 and 1060[1, 2, 3] and dwarfs the current largest databases of chemical compounds, such as ChemBL[4]: ~2*106, PubChem[5] ~90*106and ChemSpider[6] ~60*106.”
Accelerating the discovery of materials for clean energy in the era of smart automation (2018, background): “Thus, several commercial products are now available 231 .”