SAVI-Space

SAVI-Space[1] is a combinatorial encoding of the billion-compound Synthetically Accessible Virtual Inventory (SAVI) library[2] based on 53 reaction rules from the SAVI knowledge base. The dataset enables efficient virtual screening through a memory-efficient reaction-driven data structure encoding transformation rules as reaction SMARTS. The combinatorial fragment space is optimized for fast fingerprint similarity search with SpaceLight[3] and fast maximum-common-substructure search with SpaceMACS[4]. The space, the translated transformation rules, and kill statements are available for download at https://doi.org/10.25592/uhhfdm.15990.

[1] Korn, M.; Judson, P.; Klein, R.; Lemmen, C.; Nicklaus, M. C.; Rarey, M. SAVI Space-combinatorial encoding of the billion-size synthetically accessible virtual inventory. Sci Data 2025, 12 (1), 1064. DOI: https://doi.org/10.1038/s41597-025-05384-z
[2] Patel, H.; Ihlenfeldt, W. D.; Judson, P. N.; Moroz, Y. S.; Pevzner, Y.; Peach, M. L.; Delannee, V.; Tarasova, N. I.; Nicklaus, M. C. SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules. Sci Data 2020, 7 (1), 384. DOI: https://doi.org/10.1038/s41597-020-00727-4
[3] Bellmann, L.; Penner, P.; Rarey, M. Topological Similarity Search in Large Combinatorial Fragment Spaces. J Chem Inf Model 2021, 61 (1), 238-251. DOI: https://doi.org/10.1021/acs.jcim.0c00850
[4] Schmidt, R.; Klein, R.; Rarey, M. Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound Spaces. J Chem Inf Model 2022, 62 (9), 2133-2150. DOI: https://doi.org/10.1021/acs.jcim.1c00640