Synthetically Accessible Virtual Inventory (SAVI) 2020 Dataset Description Dataset Summary The Synthetically Accessible Virtual Inventory (SAVI) 2020 dataset is a comprehensive collection of over 1.5 billion computationally generated organic compounds designed to be easily and practically synthesizable. Created through expert system type rules derived from established organic chemistry knowledge, SAVI represents one of the largest publicly available databases of synthetically accessible virtual compounds for drug discovery and chemical research. The database was generated using 53 carefully selected chemical transformation rules encoded in the CHMTRN/PATRAN programming languages, originally developed for the LHASA (Logic and Heuristics Applied to Synthetic Analysis) retrosynthetic analysis system. These transforms were applied to approximately 152,532 commercially available building blocks from Enamine to create molecules through single step, two reactant synthesis pathways. SAVI compounds are particularly valuable for virtual screening, drug discovery, and computational chemistry applications because each molecule comes with: A proposed single step synthetic route Predicted synthe…
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