ª Free resource for researchers!
ª Professional search needs!ª Enables linking to public and ª Data export, alerts, patent family proprietary content search, chemical relevance ﬁlters…! ª API or Data Feed access to chemistry & full text! ª Integrate with internal databases & workﬂows
Current Patent Sources In PubChem!
4000000 3.7 M 3500000 3000000Numbers of SIDs 2.3 M 2500000 2000000 1500000 1000000 500000 280 K 10 K 0 EPO(Sling) Chemicalize.org IBM Thomson Thompson Pharma
Patent & Literature Sources in
PubChem ! The Big Three Thomson Pharma,! ChEMBL + !patents and literature ! PubMed + Journals! 3,756,283! 918,077! 41% lead-like! 45% lead-like! 3,291,940 281,920 515,745 52,975 129,448 67,437 2,113,169 IBM, pre-‐2000 patents 2,369,481 32% lead-‐like
SureChem to Deposit All Structures*
into PubChem - 2012!• 1976 to present• Deposition of structures only• View related patents in SureChemOpen• *Some filtering of common chemistry likely
SureChem and IBM in PubChem
(2 Example Patents)!SureChem Total: 776! IBM Total : 527! US583593, Inhibitors of squalene synthetase and protein farnesyltransferase. Abbott ! 478 298 229 SureChem Total: 832 ! IBM Total: 239! 686 146 93 WO-1994018188-A1 ! 4-hydroxy-benzopyran-2-ones and 4- hydroxy-cycloalkyl[b]pyran-2-ones HIV protease inhibitors, Upjohn!
SureChem Chemical Relevance Filtering!• Frequency
counts of chemicals within patents • AddiHonal molecular property ﬁltering i.e. Lipinski descriptors !• Natural Language Processing – based indexing of Exempliﬁed Compounds ! ! Automated indexing of Exempliﬁed Compounds in text!
Conclusion!SureChem deposition into PubChem will
– Significantly expand public patent chemistry scope – Contribute unique and timely MedChem-relevant data – Enable open drug discovery and chemical biology – Advance progress toward a more open, federated chemical information network