Small molecule databases | Chemical informatics data analysis

Provides commercially-available compounds for virtual screening. ZINC is composed of 3D molecules which have been assigned biologically relevant protonation states and are annotated with properties such as molecular weight, calculated LogP, and number of rotatable bonds. It is searchable through a query tool which incorporates a molecular drawing interface. The database enables investigators to attempt computational ligand discovery.

Gathers detailed drug, drug-target, drug action and drug interaction information about drugs. DrugBank is a web resource that contains information about FDA-approved drugs as well as experimental drugs going through the FDA approval process. The database also includes pharmaco-omic data covering the influence of drugs on metabolite levels, gene expression levels and protein expression levels, as well as data on investigational drug clinical trials and drug repurposing trials, and thousands of up-to-date drug images of approved drugs.

Focuses on providing chemical and structural information for small molecules found as part of the structures deposited in the Protein Data Bank. Ligand Expo is an integrated data resource for finding information about small molecules bound to proteins and nucleic acids. Ligand Expo accepts keyword-based queries and also provides a graphical interface for performing chemical substructure searches.

Contains a collection of chemistry databases edited by CRC Press. It also includes the electronic version of several basic reference works, which can be subscribed to individually or collectively. It is available as an annual subscription on a multi-user site license basis. CHEMnetBASE is only available to multi-user organizations on a site license basis and it is not available for individual subscription. Once your organization subscribes, access by individuals is controlled by IP recognition.

A comprehensive and fully-edited database on natural products. It arose as a daughter product of the well-known Dictionary of Organic Compounds (DOC) which, since its inception in the 1930s has, through successive editions, always been a leading source of natural product information.