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Chemical Entity extraction using the chemicalize.org-technology. Josef Scheiber Novartis Pharma AG – NITAS/TMS. Where the story of this project started . A day in October 2008 Some time around 7:45 in the morning . Novartis Campus. Dreirosenbrücke.
Novartis Pharma AG – NITAS/TMS
A day in October 2008
Some time around 7:45
in the morning ...
Information on compounds targeting GPCRs
Source: Banville, Debra L. “Mining chemical structural information from the drug literature.” Drug Discovery Today, Number 1/2 Jan. 2006, p.35-42
This helps you identifying other articles talking about the same molecule
(2003, Bayer) – € 1.24 billion (USD 1.6 billion)
Sildenafil (1998, Pfizer) – € 11.7 billion (USD 15.1 billion)
Slide inspired by an example from Steve Boyer/IBM; Sales data from Prous Integrity datase
... (ACS) owes most of its wealth to its two 'information services' divisions — the publications arm and the Chemical Abstracts Service (CAS), a rich database of chemical information and literature. Together, in 2004, these divisions made about $340 million — 82% of the society's revenue — and accounted for $300 million (74%) of its expenditure. Over the past five years, the society has seen its revenue and expenditure grow steadily ...
Source: ACS homepage
De-facto Gold standard
Unique data source
No structure export for reasonable price
Very limited in large-scale follow-up analysis
Most recent patents not available
Not data (search), but integration, analysis and insight, leading to decisionsanddiscovery
All patent offices require to provide all claimed structures as machine-readable version available for one-click-download
Definition: Extract all molecules that are mentioned in a patent text of interest, convert them to structures and make them available in machine-readable format
To provide a tool that provides sophisticated text analysis methods for NIBR scientists and thereby leverages the methods of TMS
View structure onMouseOver
Export to other applications
Medicinal Chemist wants to synthesize competitor compound as tool compound for own project
This enables the identification of compounds most representative for a competitor patent
Identification of core scaffold
Analysis of substitution patterns
A patent example
Automated Text extraction
An entirely image-based patent example
Definition by Tony Trippe:
And many other people in different divisions of NIBR for their support