The Synthetically Accessible Virtual Inventory (SAVI) project is an international collaboration between partners in the sectors of government laboratories, small companies, not-for-profits, and large corporations, to computationally generate a very large number of reliably and inexpensively synthesizable novel screening sample structures. Its premise is the attempt to turn around the common sequence in computer-aided drug design: I have designed a potentially bioactive compound - now how do I make it? SAVI combines a set of transforms richly annotated with chemical context, coming from, or being newly developed in the mold of, the original LHASA project knowledgebase with a set of highly annotated, commercially available, starting materials. These elements are tied together for SAVI product generation with the chemoinformatics toolkit CACTVS with custom developments for this project. Each product is annotated with a number of computed properties seen as important in current drug design, including rules for identifying potentially reactive or promiscuous compounds. We are working toward creating a database of about one billion high-quality screening samples, each annotated with a computer-proposed easy synthetic route, made available in a freely accessible GUI with structure and other search capabilities. We present an update on the status of the project.

Synthetically accessible virtual inventory (SAVI)

253rd National Meeting (2017)

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