Welcome to NetSci's
List of Cheminformatics Databases

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[A, B, C ] -- [D, E, F ] -- [G, H, I ] -- [J, K, L ]
[M, N, O ] -- [P, Q, R ] -- [S, T, U ] --
[V, W ] -- [X, Y, Z]




--- A, B, C ---





Bioscreening.com is a Biomolecular screening web portal.





CHEMATIX is a java-based system for chemical inventory management and tracking.





ChemBase has been developed in the Molecular Inorganic Chemistry department of the University of Groningen. The database has been designed and programmed by Dirk Beetstra, Marco Bouwkamp and Wouter van Meerendonk. The program is very suitable for the chemicals administration within a laboratory. It enables you to keep track of your chemicals and to search the compounds you need. With the ChemBase search engine, you can browse your chemical on name, molecular formula, CAS number, location in the lab, or on a combination of the above.





ChemDBsoft is a Windows-based chemical database system with features that include:

  • Handles up-to 10,000,000 chemical records in one database
  • Easy to use interface. A new database can be created in less than a minute!
  • Compares databases to find duplicates
  • Fast multiple database searching, sorting, comparison, merging
  • Supports common data formats SDF, MOL, JCAMP and others
  • Includes Free Structure Editor
  • 70+ template structures!
  • Synthesis planning
  • Diversity analysis (additional module)
  • Multi-condition searches (additional module)
  • Stores NMR, MS and IR spectra (additional module)
  • SDF file analyzer, editor and viewer (additional module)
  • Chemical Web Server software (additional module)




ChemFinder is a chemically intelligent database manager and search engine. ChemFinder for Excel creates searchable spreadsheets. ChemFinder for Word searches documents, spreadsheets, databases and files for chemical structures and references. ChemFinder includes CombiChem for combinatorial library generation in chemical spreadsheets. ChemFinder connects to Oracle and MS Access data and imports/exports MDL RD and SD files. ChemFinder, ChemACX Net, Organic Synthesis Databases are provided by CambridgeSoft. This site permits free chemical searching of databases by Chemical Structures (2D structures & 3D models), Physical Properties (MP, BP, CAS RN, & more) and with appropriate Hyperlinks.





Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of small molecules that range from natural products to synthetic products used to intervene in the processes of living organisms.





Chemical Inventory System CISPRO 2000 chemical and supply tracking software is one of several cheminformatics products available from ChemSW.





ChemIDplus is the NIH ChemID Plus search engine which features exact searching, similarity searching, substructure searching.





ChemInnovation Software, Inc is a provider of innovative software for chemistry graphics, molecular modeling, chemical nomenclature, and chemical and biological information management through the Internet. Products include CBIS (Chemical and Biological Information System) that manage corporate compounds and their properties. Provide registration procedures for checking duplicate structures and assigning unique Ids. Assign IUPAC names. Track inventory and withdrawal requests. Print barcode labels for vials or plates. Extensive searching capabilities that support substructure matching or property filtering. Provide links to lab notebooks and assay database.





Chemoventory is a web-based software for managing chemicals, chemical users, MSDS and optimize purchase of chemicals. Chemoventory comes in two versions: Free Lite version and one time paid Standard version. If all of your chemicals are within one location, then Lite version is recommended otherwise choose standard version. Academic discount is available for standard version. Requires open source php and MySQL.





CHEMPAK is a two-module package giving the user a physical properties database, process calculator and properties estimation package designed for chemical engineering applications.





ChemStor is a relational database for tracking chemicals and chemical related information. Search and report by chemical name, CAS#, formula, 90 user definable keywords and molecular structure (chemically intelligent options).





--- D, E, F ---





Daylight provides cheminformatics toolkits, applications, and database systems that are infinitely customizable to accommodate the needs of a wide variety of specialized scientific applications. Specific tools can be used to add new capabilities to an existing environment, or combined to build a comprehensive chemical information system. Our software offers an open architecture to allow it to seamlessly integrate new components and methods with products from other leading life science software vendors. Our goal is to provide our customers with the tools to easily assemble a chemical information infrastructure to their own set of requirements, thereby achieving efficiency and competitive advantage. Databases include:

Available Chemicals Directory
MedChem Database
SPRESI
World Drug Index

Daylight can be found at:

Daylight Chemical Information Systems, Inc.
120 Vantis - Suite 550
Aliso Viejo, CA 92656
Tel: 949-831-9990
Email: info@daylight.com




 

Distributed Structure-Searchable Toxicity (DSSTox) Database Network is a project of EPA's Computational Toxicology Program, helping to build a public data foundation for improved structure-activity and predictive toxicology capabilities. The DSSTox website provides a public forum for publishing downloadable, standardized chemical structure files associated with toxicity data.





--- G, H, I ---









--- J, K, L ---





The KEGG Ligand Database attempts to represent the universe of chemical reactions involving metabolites and other biochemical compounds, as well as xenobiotic compounds.



Bio-Rad's KnowItAll Informatics System offers fully integrated software and/or database desktop solutions that provide scientific researchers multiple tools such as database building, management, mining/search, analysis, prediction, structure drawing, and reporting, all within a single user interface.





The LIGAND database which is a compilation of various publicly available databases of small molecules such as ChemBank, ChemPDB, KEGG, NCI, and others. The current size of the Database is 750,000 entries. The compound records contain two-dimensional or three-dimensional structural descriptors and information about biological activity. Database can be downloaded in SDF format.





--- M, N, O ---





 

The NCI DIS 3D database is a collection of 3D structures for over 400,000 drugs which was built and is maintained by the Developmental Therapuetics Program Division of Cancer Treatment, National Cancer Institute, Rockville, MD. The database is an extension of the NCI Drug Information System. The structural information stored in the DIS is only the connection table for each drug.





Anti-HIV / OI Compound Database from NIH is a database containing about 115,000 compounds which have been tested against HIV, HIV Enzymes or opportunists pathogens. All compounds are linked to assay data.





--- P, Q, R ---





 

The PubChem Database provides information on the biological activities of small molecules. It is organized as three linked databases within the NCBI's Entrez information retrieval system. These are PubChem Substance, PubChem Compound, and PubChem BioAssay. PubChem also provides a fast chemical structure similarity search tool.





--- S, T, U ---





 

The 3D Drug Database contains ~2500 3D-structures of active ingredients of essential marketed drugs. To account for structural flexibility they are represented by 105 structural conformers. The website has a web-query system enabling searches for drug name, synonyms, trade name, trivial name, formula, CAS-number, ATC-code etc. 2D-similarity screening (Tanimoto coefficients) and an automatic 3D-superposition procedure based on conformational representation are implemented. Drug structures above a similarity threshold as well as superimposed conformers can be retrieved in the mol- file format via a graphical interface.

 

Toxicity is a structure-searchable bioactivity database of over 150,000 toxic chemical substances that is available from Elsevier/MDL. An Oracle-based system accessible through ISIS/Host or DiscoveryGate, Toxicity contains data from in vivo and in vitro studies of acute toxicity, mutagenicity, skin and eye irritation, tumorigenicity and carcinogenicity, reproductive effects and multiple dose effects. Information covered includes species of organism studied, tissue studied, route of administration, dose, endpoint, toxic effects descriptors, severity of response, CAS Registry Numbers, Beilstein Registry Numbers, chemical names and synonyms, molecular formula and molecular weight. The Toxicity database includes references to the original publications reporting the toxicity data and to relevant review articles when applicable.





--- V, W ---





 

WOMBAT (WOrld of Molecular BioAcTivity) contains 154,236 entries (136,091 unique SMILES), totaling over 307,700 biological activities on 1,320 unique targets. WOMBAT 2006.1 contains 6,801 different series from 6,791 papers published in medicinal chemistry journals between 1975 and 2005. WOMBAT, indexed by Sunset Molecular Discovery LLC, is updated twice a year - in mid-September and mid-February. Each update provides approximately 10,000 new entries, with their associated biological activities. WOMBAT and WOMBAT-PK are marketed by Sunset Molecular Discovery. WOMBAT is also available from Daylight Chemical Information Systems as a CABINET server. A WOMBAT demo is available for a 60-days trial period.





--- X, Y, Z ---





 

The ZINC database is a free database of commercially-available compounds for virtual screening. ZINC contains over 4.6 million compounds in ready-to-dock, 3D formats. ZINC is provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). To cite ZINC, please reference Irwin and Shoichet, J. Chem. Inf. Model. 2005;45(1):177-82 PDF, DOI. We thank NIGMS for financial support (GM71896).



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