The UC Irvine ChemDB
Names
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The UC Irvine ChemDB
metasource: Fairsharing.org
version: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
ChemDB
metasource: Fairsharing.org
version: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657
Names
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The UC Irvine ChemDB
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
ChemDB
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657
Names
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The UC Irvine ChemDB
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
ChemDB
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657
ChemDB is a chemical database containing nearly 5M commercially available small molecules, important for use as synthetic building blocks, probes in systems biology and as leads for the discovery of drugs and other useful compounds.
Description
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ChemDB is a chemical database containing nearly 5M commercially available small molecules, important for use as synthetic building blocks, probes in systems biology and as leads for the discovery of drugs and other useful compounds.
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
ChemDB (http://cdb.ics.uci.edu/) is a public database of small molecules available over the Web. These small molecules play a fundamental role in organic chemistry and biology. They can be used as combinatorial building blocks for chemical synthesis, as molecular probes in chemical genomics and systems biology, and for the screening and discovery of new drugs and other useful compounds. ChemDB is built using the digital catalogs of over a hundred vendors and other public sources and is annotated with information derived from these sources as well as from computational methods, such as predicted solubility and 3D structure. It supports multiple molecular formats and is periodically updated, automatically whenever possible. The current version of the database contains over 4M commercially available compounds. The database includes a user-friendly graphical interface, chemical reactions capabilities, as well as unique search capabilities
metasource: Nucleic Acid Research database catalogueversion: extracted_at: 2022-11-04T11:16:25.468657
Webpage:
http://cdb.ics.uci.eduWebpage
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http://cdb.ics.uci.edu
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
http://cdb.ics.uci.edu/
metasource: Nucleic Acid Research database catalogueversion: extracted_at: 2022-11-04T11:16:25.468657
Licence:
Name: Open Data Commons (ODC) Public Domain Dedication and Licence (PDDL) 1.0Licence name
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Open Data Commons (ODC) Public Domain Dedication and Licence (PDDL) 1.0
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
Licence URL
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http://opendatacommons.org/licenses/pddl/1.0/
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
Publications:
Publications
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ChemDB: a public database of small molecules and related chemoinformatics resources
PMID: 16174682
metasource: Fairsharing.org
version: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
ChemDB update--full-text search and virtual chemical space
PMID: 17599932
metasource: Fairsharing.org
version: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
http://bioinformatics.oxfordjournals.org/cgi/content/abstract/21/22/4133
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657
Publications
More detailed information about this field from each metasource.
ChemDB: a public database of small molecules and related chemoinformatics resources
PMID: 16174682
metasource: Fairsharing.org
version: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
ChemDB update--full-text search and virtual chemical space
PMID: 17599932
metasource: Fairsharing.org
version: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
http://bioinformatics.oxfordjournals.org/cgi/content/abstract/21/22/4133
metasource: Nucleic Acid Research database catalogueversion: extracted_at: 2022-11-04T11:16:25.468657
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ChemDB: a public database of small molecules and related chemoinformatics resources
PubMed citations: 40.
40 articles citing: ChemDB: a public database of small molecules and related chemoinformatics resources
Web-Based Quantitative Structure-Activity Relationship Resources Facilitate Effective Drug Discovery. PMID:34554348
Safe-in-Man Broad Spectrum Antiviral Agents. PMID:34258746
Exploring the new horizons of drug repurposing: A vital tool for turning hard work into smart work. PMID:31421629
Computational structural enzymology methodologies for the study and engineering of fatty acid synthases, polyketide synthases and nonribosomal peptide synthetases. PMID:31155062
Review of Drug Repositioning Approaches and Resources. PMID:30123072
T-Time: A data repository of T cell and calcium release-activated calcium channel activation imagery. PMID:28807036
MetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous Metabolites. PMID:27597830
bioassayR: Cross-Target Analysis of Small Molecule Bioactivity. PMID:27367556
Accurate and efficient target prediction using a potency-sensitive influence-relevance voter. PMID:26719774
Models of protein-ligand crystal structures: trust, but verify. PMID:25665575
On InChI and evaluating the quality of cross-reference links. PMID:24742140
Methods for Similarity-based Virtual Screening. PMID:24688702
Scalable prediction of compound-protein interactions using minwise hashing. PMID:24564870
Computational methods in drug discovery. PMID:24381236
Small-molecule 3D structure prediction using open crystallography data. PMID:24261562
The transporter classification database. PMID:24225317
AMDD: antimicrobial drug database. PMID:23317704
Exploring chemical space for drug discovery using the chemical universe database. PMID:23019491
An overview of computational life science databases & exchange formats of relevance to chemical biology research. PMID:22934944
Speeding up chemical searches using the inverted index: the convergence of chemoinformatics and text search methods. PMID:22462644
Data-driven high-throughput prediction of the 3-D structure of small molecules: review and progress. PMID:21417267
jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints. PMID:21219648
Fatty acid biosynthesis in actinomycetes. PMID:21204864
Structurally distinct toxicity inhibitors bind at common loci on β-amyloid fibril. PMID:20882638
Hashing algorithms and data structures for rapid searches of fingerprint vectors. PMID:20681581
When is chemical similarity significant? The statistical distribution of chemical similarity scores and its extreme values. PMID:20540577
Practical application of bioinformatics by the multidisciplinary VIZIER consortium. PMID:20153379
The use of MoStBioDat for rapid screening of molecular diversity. PMID:19783936
Tunable machine vision-based strategy for automated annotation of chemical databases. PMID:19621901
An intersection inequality sharper than the tanimoto triangle inequality for efficiently searching large databases. PMID:19601605
Metabolomics: moving to the clinic. PMID:19399626
Influence relevance voting: an accurate and interpretable virtual high throughput screening method. PMID:19391629
ChemmineR: a compound mining framework for R. PMID:18596077
BLASTing small molecules--statistics and extreme statistics of chemical similarity scores. PMID:18586735
Lossless compression of chemical fingerprints using integer entropy codes improves storage and retrieval. PMID:17967006
Surface similarity-based molecular query-retrieval. PMID:17634096
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. PMID:17389044
Bounds and algorithms for fast exact searches of chemical fingerprints in linear and sublinear time. PMID:17326616
Crystallographic refinement of ligand complexes. PMID:17164531
Structure-based inhibitor design of AccD5, an essential acyl-CoA carboxylase carboxyltransferase domain of Mycobacterium tuberculosis. PMID:16492739 -
ChemDB update--full-text search and virtual chemical space
PubMed citations: 32.
32 articles citing: ChemDB update--full-text search and virtual chemical space
Web-Based Quantitative Structure-Activity Relationship Resources Facilitate Effective Drug Discovery. PMID:34554348
Drug Discovery of Spinal Muscular Atrophy (SMA) from the Computational Perspective: A Comprehensive Review. PMID:34445667
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review. PMID:34258685
SARS-CoV-2 Papain-Like Protease Potential Inhibitors-In Silico Quantitative Assessment. PMID:33921228
How Far Are We from the Rapid Prediction of Drug Resistance Arising Due to Kinase Mutations? PMID:33490784
ACD: Antimicrobial chemotherapeutics database. PMID:32584882
Exploration of databases and methods supporting drug repurposing: a comprehensive survey. PMID:32055842
In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR. PMID:31244651
Multi-objective active machine learning rapidly improves structure-activity models and reveals new protein-protein interaction inhibitors. PMID:30155037
Accurate and efficient target prediction using a potency-sensitive influence-relevance voter. PMID:26719774
An Effective Approach for Clustering InhA Molecular Dynamics Trajectory Using Substrate-Binding Cavity Features. PMID:26218832
Tyrosine aminotransferase from Leishmania infantum: A new drug target candidate. PMID:25516846
An infrastructure to mine molecular descriptors for ligand selection on virtual screening. PMID:24812613
A multi-fingerprint browser for the ZINC database. PMID:24782520
An Overview of the Challenges in Designing, Integrating, and Delivering BARD: A Public Chemical-Biology Resource and Query Portal for Multiple Organizations, Locations, and Disciplines. PMID:24441647
Computational methods in drug discovery. PMID:24381236
Inhibition of histo-blood group antigen binding as a novel strategy to block norovirus infections. PMID:23894462
Crystal structure and biochemical studies of the trans-acting polyketide enoyl reductase LovC from lovastatin biosynthesis. PMID:22733743
Open Babel: An open chemical toolbox. PMID:21982300
ChemMine tools: an online service for analyzing and clustering small molecules. PMID:21576229
Data-driven high-throughput prediction of the 3-D structure of small molecules: review and progress. PMID:21417267
EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities. PMID:21051336
Inhibition of Antiapoptotic BCL-XL, BCL-2, and MCL-1 Proteins by Small Molecule Mimetics. PMID:20838611
Hashing algorithms and data structures for rapid searches of fingerprint vectors. PMID:20681581
When is chemical similarity significant? The statistical distribution of chemical similarity scores and its extreme values. PMID:20540577
Accelerated similarity searching and clustering of large compound sets by geometric embedding and locality sensitive hashing. PMID:20179075
No electron left behind: a rule-based expert system to predict chemical reactions and reaction mechanisms. PMID:19719121
An intersection inequality sharper than the tanimoto triangle inequality for efficiently searching large databases. PMID:19601605
Chemical databases for environmental health and clinical research. PMID:18996453
MMsINC: a large-scale chemoinformatics database. PMID:18931373
BLASTing small molecules--statistics and extreme statistics of chemical similarity scores. PMID:18586735
STITCH: interaction networks of chemicals and proteins. PMID:18084021 - http://bioinformatics.oxfordjournals.org/cgi/content/abstract/21/22/4133
Tags:
Tags
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drug
metasource: Fairsharing.org
version: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
small molecule
metasource: Fairsharing.org
version: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
target
metasource: Fairsharing.org
version: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
structure databases
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657
small molecules
metasource: Nucleic Acid Research database catalogue
version: extracted_at: 2022-11-04T11:16:25.468657
Tags
More detailed information about this field from each metasource.
drug
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
small molecule
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
target
metasource: Fairsharing.orgversion: FAIRsharing.org: ChemDB; The UC Irvine ChemDB; DOI: https://doi.org/10.25504/FAIRsharing.dstf7h; Last edited: April 26, 2021, 3:32 p.m.; Last accessed: Jan 03 2022 7:07 p.m.
structure databases
metasource: Nucleic Acid Research database catalogueversion: extracted_at: 2022-11-04T11:16:25.468657
small molecules
metasource: Nucleic Acid Research database catalogueversion: extracted_at: 2022-11-04T11:16:25.468657
drug small molecule target structure small molecule
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