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Synthetically Accessible Virtual Inventory (SAVI)

preprint
submitted on 24.04.2020, 01:21 and posted on 27.04.2020, 04:58 by Hitesh Patel, Wolf Ihlenfeldt, Philip Judson, Yurii S. Moroz, Yuri Pevzner, Megan Peach, Nadya Tarasova, Marc Nicklaus
We have made available a database of over 1 billion compounds predicted to be easily synthesizable. They have been created by a set of transforms based on an adaptation and extension of the CHMTRN/PATRAN programming languages describing chemical synthesis expert knowledge, which originally stem from the LHASA project. The chemoinformatics toolkit CACTVS was used to apply a total of 53 transforms to about 150,000 readily available building blocks (enamine.net). Only single-step, two-reactant syntheses were calculated for this database even though the technology can execute multi-step reactions. The possibility to incorporate scoring systems in CHMTRN allowed us to subdivide the database of 1.75 billion compounds in sets according to their predicted synthesizability, with the most-synthesizable class comprising 1.09 billion synthetic products. Properties calculated for all SAVI products show that the database should be well-suited for drug discovery. It is being made publicly available for free download from https://cactus.nci.nih.gov/download/savi_download/.

Funding

National Institutes of Health

History

Email Address of Submitting Author

mn1@mail.nih.gov

Institution

National Cancer Institute, NIH

Country

United States

ORCID For Submitting Author

0000-0002-4775-7030

Declaration of Conflict of Interest

The authors declare no competing interests

Licence

Exports