While much information is published in the public literature, many novel reaction processes and substances appear only in patent documents. This makes databases covering patent literature a key information source in chemistry and life science research. Therefore Patent Chemistry Database — a structure searchable CrossFire database specifically designed for research scientists — is indispensable in synthesis and lead discovery.

The Patent Chemistry Database (PCD) indexes chemical reactions, substances and their related experimental property data. These are taken from organic chemistry and life sciences patent publications (World and European since 1978, and U.S. since 1976). As of December 1, 2007, the database contains approximately 3.7 million reactions, along with at least 4.3 million organic, inorganic, organometallic (and polymeric*) compounds. The database indexes especially experimental bioactivity and application data as well as physical data. PCD is well complementary to CrossFire Beilstein covering experimental data from historical patent documents from 1886 until 1980.

Highlights: Patent Chemistry Database

• provides the full experimental reaction text from the patent document in addition to the structure-searchable reaction scheme and reaction details
• indexes not only claimed reactions from process patents, but also cited reactions from substance and application patents
• excerpts not only specific ("real") substances with data, but also "prophetic compounds" rarely covered elsewhere
• contains substances with their experimental bioactivity data* (e.g. IC/EC50-, K_i / K_d -values) and allows exporting them to create structure activity relationship tables using CrossFire Commander.
• provides experimental physical substance data, especially spectral data values (e.g. NMR, UV, IR, MS)
• displays the claims texts together with the Markush* structures and Markush* reactions to make relevance check easier
• links specific compounds (real and prophetics) and the corresponding related Markush structure together to form a Markush Family *, giving a nice overview of the substances claimed.
• "Compound Identifier in Patent" and "Location in Patent" make it easy to find substances and data in the patent full-text.

Note: * Available from patent publications published beginning December 2003

Updated bi-weekly, the Patent Chemistry Database can be searched via CrossFire Commander 7.1 (and 7.0) allowing researchers to use structure, reaction and text searches to explore patent information not just from this new database, but also across other complementary databases like CrossFire Beilstein covering experimental data from journal literature since 1771 and “historical” patent information from 1886 until 1980

Overview of the Patent Chemistry Database coverage

Covered International Patent Classes [IPC]

• C07 Organic Chemistry*
• A61K Drugs [Medicinal, Dental, Cosmetic Preparations]
• A01N Biocides [Agrochemicals, Disinfectants, etc.]
• C09B Dyes

More effective synthesis planning

Today (December 2007) the Patent Chemistry Database contains 3 million structure-searchable reactions from patent documents since 1976. By providing access to patent reaction data in an easy-to-search format interlinked to other important information source, the Patent Chemistry Database helps you develop effective synthesis plans based on a wider view of known chemistry.

• In addition to standard reaction data fields, almost all reactions have the full experimental section from the patent text supplying you with crucial details about the reaction process.
• Reactions are indexed with InfoChem ClassCodes, which enables you to cluster similar reactions and find similar reactions in other reaction databases databases like CrossFire Beilstein.
• Display of main Markush reactions* allows a better understanding of the claim.
• For reaction products, spectral data and other physical properties are often given.
• The location in the patent* (e.g. the page number) makes it easy to find the reaction in the patent document.

*Specific data fields and features marked with an asterisk are available from patent documents published starting December 2003.

Better bioactivity profiling

Especially in the life sciences, researchers must compile full accounts of compound data sets for developing bioactivity profiles, selecting and optimizing leads, or designing combinatorial libraries. As multiple substance data from different patent documents are accumulated into a substance dossier the Patent Chemistry Database helps you explore the compound and bioactivity space.

• The database indexes not only defined compounds, but also "prophetic compounds". These are legally relevant compounds for which the inventor states that they can be prepared analogously to described methods, but doesn't prove their existence with supporting data (e.g. yield, spectral data).
• The database provides searchable property data* like application and bioactivity data, formulation, detailed spectral data (i.e. NMR, IR, MS signals) and physical data (i.e. LogP).
• You can display a graphical representation of a Markush structure linked to the correlated defined compounds within the patent document*.
• The result view of a structure search summarizes all property data for a given compound derived from different patent documents.
• Exporting structures and their numerical bioactivity data into a tabular form supplies a clearly arranged structure-activity-relationship table.
• The location in patent* (most often the page number) allows easy finding of the data in the original patent document.

*Specific data fields and features marked with an asterisk are available from patent documents published starting December 2003.

Easy relevance check

Quickly understanding the scope and relevance of patents can save time, effort and money by directing research to avoid patented compounds, reactions and processes. By bringing claims text, main Markush structures and reactions* to the desktop in an easy-to-view format, the Patent Chemistry Database can make it faster and easier to check the relevance of patent documents.

• Main patent family members (patent equivalents) are listed under Publication/ Application Data.
• English-language claims text is given in addition to title and abstract.
• Markush structures and reaction scheme* are appended to the claim text for easy-to-read display.
• Links to patent full-text documents via LitLink lead to official patent providers such as EspaceNet, US Patent Server, and Delphion.