Database Roundup
The Medicinal Chemistry Project has extracted logP values from chemical literature. This database is a product of the project.
Datatypes include: measured logP's, pKa values, names, CAS numbers, activities, ClogP values, literature citations, and Rubicon 3D coordinates for structures.
Drug database of drugs and pharmacologically active compounds, including all marketed drugs.
Datatypes include: synonyms, trade names, manufacturers, International Non-proprietary Names, US Adopted Names, journal and conference references, extensive medical data (including indications and usage, interactions, adverse effects, mechanism of action, and activity keywords) .
ACD is a large database of commercially available chemicals (research-grade and bulk) which provides chemists with supplier and pricing information .
Datatypes include: ACD numbers and CAS numbers , Preferred names and catalog names, Catalog information (e.g., supplier, price, purity ), Jarvis-Patrick structural clustering, and Tautomer cross-referencing.
SPECIAL NOTES:As of ACD version 2002.3, MDL removed the catalogs that were also found in their Screening Compounds Directory: Sigma-Aldrich Library of Rare Chemicals, Maybridge Research Screening Compounds, and Bionet Research Screening Compounds. This significantly reduced the size of the database (from 329,994 TDTs in ACD021 to 159,225 TDTs in ACD023)
New versions of ACD now include several Lipinski Rule data fields (including Rotatable bonds, H Donors , and H Acceptors, Molecular Weight).
The All-Union Institute of Scientific and Technical Information of the Academy of Science of the USSR (VINITI) in Moscow, and the Central Information Processing for Chemistry (ZIC) in Berlin have since 1975 abstracted widely from the world's chemical literature to maintain this database. Data were abstracted from journals, and also patents, books, and other sources.
Datatypes include: journal article data (title, author, citation, keywords), patent data (title, author, owner, code, country), abstracted physical properties (including density, melting, sublimation, boiling, decomposition points), optical rotation constants and refractive indices, dissociation constants, and Jarvis-Patrick structural clustering (all versions except "SpresiPreps").
Spresi database arranged by reaction, includes molecules which appear as components of the reactions, journal references, yield and condition information.
The SpresiPreps database is a subset of the Spresi database. SpresiPreps is extracted by selecting bibliographic references relevant to substance preparation (synthesis).
ChemReact is a reaction subset of the Spresi reaction database. ChemReact includes all of the individual molecules which appear as components of the reactions. It includes journal reference, yield and condition information for the reactions. The database was subsetted from reactions in Spresi based on novelty, general interest, and synthetic utility.
ChemSynth is a reaction subset of ChemReact. ChemSynth further restricts the criteria for selection regarding utility. The reactions in ChemSynth are the subset of ChemReact which have at least two examples of the reaction type. In addition, ChemSynth contains all of the molecules cited in the reactions.
This Database is a collection of hand-made organic compounds. Individual compounds or pre-formatted subsets are available from AsInEx.
The BioscreenNP Database contains natural products' structures which have been characterized using NMR and Mass Spectroscopy for quality assurance. Diverse subsets are available. Assessments were made using the Daylight clustering package.
The source of this database is the Maybridge Chemical Company (England). All compounds listed are available from Maybridge.
Since 1955, the National Cancer Institute has conducted extensive testing of materials for possible activity against different forms of cancer. A large subset of this data has been made available to the public.
Datatypes include: cancer and/or HIV screen data, LC50's, and IC50's, EC50's
This database is comprised of substances in the "Discrete Organic Subset" of the
US Toxic Substance Control Act.
Datatypes include CAS numbers, "preferred names", and "submitter names".
The Aquire database was developed in 1981 by the US Environmental Protection Agency (EPA), and is used to evaluate and prioritize the hazards of industrial chemicals and pesticides for impact assessments of effluent and leachate discharges. Data pertains to species, chemicals, references, and effects from toxicity tests.
| Database | Version | #TDTs | Size on Disk (MB) | Size of Memory Pool (MB) | #Datatypes | Available Formats |
|---|---|---|---|---|---|---|
| MedChem | 2003 | 48,780 | 69 | 23.4 | 25 | TDT |
| WDI | 2003.4 | 69,826 | 115 | 54.5 | 36 | TDT,Oracle* |
| ACD | 2003.4 | 167,755 | 474 | 221.4 | 22 | TDT,Oracle |
| ACD | 2002.1 | 329,994 | 703 | 298 | 16 | - |
| Spresi | 95 | 2,467,230 | 1734 | 938.8 | 20 | TDT |
| Spresi | 00* | 3,082,320 | * | * | * | TDT,Oracle* |
| SpresiReact | 98 | 2,041,303 | 2914 | 938.7 | 16 | TDT |
| SpresiPreps | 95 | 983,837 | 608 | 351.4 | 8 | TDT |
| SpresiPreps | 00* | * | * | * | * | TDT |
| ChemReact | 97 | 390,749 | 700 | 263.5 | 20 | TDT |
| ChemSynth | 97 | 103,136 | 200 | 70.8 | 20 | TDT |
| AsInEx | 2000 | 148,851 | 133 | 46.4 | 12 | TDT |
| BioscreenNP | 99 | 13,908 | 11 | 4.1 | 14 | TDT |
| BioscreenSC | 99 | 39,978 | 32 | 11 | 14 | TDT |
| Maybridge | 00.1 | 63,653 | 54 | 21.6 | 18 | TDT |
| NCI | 2000 | 186,034 | 365 | 275.9 | 22 | TDT |
| TSCA | 93 | 144,313 | 38 | 29.6 | 15 | TDT |