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paperSureChEMBL_Manuscript.pdf (877.88 kB)

Identification of the Core Chemical Structure in SureChEMBL Patents

preprint
submitted on 28.01.2021, 20:06 and posted on 01.02.2021, 05:20 by Maria J. Falaguera, Jordi Mestres
The SureChEMBL database provides open access to 17 million chemical entities mentioned in 14 million patents published since 1970. However, alongside with molecules covered by patent claims, the database is full of starting materials and intermediate products of little pharmacological relevance. Herein, we introduce a new filtering protocol to automatically select the core chemical structures best representing a congeneric series of pharmacologically relevant molecules in patents. The protocol is first validated against a selection of 890 SureChEMBL patents for which a total of 51,738 manually curated molecules are deposited in ChEMBL. Our protocol was able to select 92.5% of the molecules in ChEMBL from all 270,968 molecules in SureChEMBL for those patents. Subsequently, the protocol was applied to all 240,988 US pharmacological patents for which 9,111,706 molecules are available in SureChEMBL. The unsupervised filtering process selected 5,949,214 molecules (65.3% of the total number of molecules) that form highly congeneric chemical series in 188,795 of those patents (78.3% of the total number of patents).

History

Email Address of Submitting Author

jmestres@imim.cat

Institution

IMIM Hospital del Mar Medical Research Institute and University Pompeu Fabra

Country

Spain

ORCID For Submitting Author

0000-0002-5202-4501

Declaration of Conflict of Interest

No conflict of interest

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