Download centre
A number of databases of fragments, drug targets and drugs are available for use by the discovery research community. It is our endeavor to make access to these databases convenient in a ‘single window’ manner so that their time is best spent on the actual work i.e. extracting knowledge from these databases and putting them to use rather than looking for the data itself. With that objective we are making available copies of some of these third party databases that are very pertinent to computer aided drug and molecular discovery. These databases may also be accessed from other sources.
These databases may be subject to license agreements with their developers and fees payable to the developers. VLife takes no responsibility, directly or indirectly, for these databases or for their accuracy, completeness, update frequency or for any direct, consequential or incidental losses resulting from the use of these databases.
Compound databases
- ZINC
ZINC is a free database of commercially-available compounds for structure based virtual screening and contains over 13 million purchasable compounds in ready-to-dock, 3D formats.
(URL for download)
- BindingDB
BindingDB is a public, web-accessible database of measured binding affinities, focusing chiefly on the interactions of protein considered to be drug-targets with small, drug-like molecules.
(URL for download)
- DSSTox
Distributed Structure-Searchable Toxicity (DSSTox) Database Network is a public data foundation for improved structure-activity and predictive toxicology capabilities. The dataset includes downloadable, structure-searchable, standardized chemical structure files associated with toxicity data.
(URL for download)
- Maybridge
Reactive intermediates: Searchable database of over 300 sets of reactive intermediates
(URL for download)
HitFinder collection: 14,400 premier compounds representing the drug-like diversity of the Maybridge Screening Collection
(URL for download)
Fragment database
- Maybridge
Maybridge Fragment Collection: Database of over 30,000 compounds that provide access to the extensive Maybridge portfolio. The database is filtered for purity, molecular weight and removal of inappropriate functionality.
Maybridge Bromo-Fragment Collection: A collection of over 1500 bromine containing Maybridge fragments that provides a set of fragments suited to rapid hit evolution
Maybridge Fluoro-Fragment Collection: A set of over 5300 fluorine containing fragments which are a convenient source for 19F NMR based applications.
Maybridge Pre-Fragment Collection: A database of reactive “Pre-Fragments” that can be used to either synthesise own fragments or to evolve hits.
Maybridge Ro3 Fragment Library: A set of 1000 premier fragments with ≥95% purity, Rule of Three (Ro3) compliance, quantifiable diversity through the application of industry standard chemometrics and assured aqueous solubility to ≥ 1mM.
Maybridge Ro3 500 Fragment Library: A set of 500 fragments extracted from the Maybridge Ro3 Fragment Library.
Targets and drugs database
- TTD
Therapeutic Target Database (TTD) is a publicly accessible database that provides comprehensive information about the known therapeutic protein and nucleic acid targets described in the literature, the targeted disease conditions, the pathway information and the corresponding drugs/ ligands directed at each of these targets. The database currently contains entries for 433 targets covering 125 disease conditions along with 809 drugs/ ligands directed at each of these targets
(URL for download)
- Drugbank
The DrugBank database combines detailed drug data with comprehensive drug target information. The database contains nearly 4800 drug entries including more than 1350 FDA-approved small molecule drugs, 123 FDA-approved biotech drugs, 71 nutraceuticals and more than 3243 experimental drugs.
(URL for download)
- Orange Book
A database of the approved drug products with Therapeutic Equivalence Evaluations
(URL for download)
Protein database
- PDB
The PDB database contains information about experimentally-determined structures of proteins, nucleic acids, and complex assemblies. Currently it has information about 65665 structures.
(URL for download)
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