SAVI-Space

This dataset was published as part of SAVI Space—combinatorial encoding of the billion-size synthetically accessible virtual inventory (Korn, M., Judson, P., Klein, R. et al.<em>,</em><em>Sci Data</em> (12) 1064, <strong>2025</strong>) and holds the combinatorial chemical fragment space of the Synthetically Accessible Virtual Inventory (SAVI) Database.<br>
The combinatorial fragment space is optimized for fast fingerprint similarity search with <strong>SpaceLight</strong> (Bellmann et al. <em>J. Chem. Inf. </em>460 Model. 61 <strong>2020</strong>), and for fast maximum-common-substructure search with <strong>SpaceMACS</strong> (Schmidt et al., <em>J. Chem. Inf. Model.</em> 62 (9) 2133–2150, <strong>2022</strong>), available at https://software.zbh.uni-hamburg.de.

Besides the chemical fragment space mimic the SAVI-Lib-2020 (SAVI-Space-2020-Librules) there is a updated version based on adapted rules called SAVI-Space-2020, and the Enamine Building Blocks (June 2024) called SAVI-Space-2024.<br>
Additional, the preprocessed building blocks of the SAVI-Space-2020-Librules and SAVI-Space-2020 are available.

The SAVI-Space-2020(SAVI-Lib-Rules) is available as Database file (SAVI-Space-2020-Librules.tfsdb) and can be opened with <code>SpaceLight</code> Version 1.2.3 available at https://software.zbh.uni-hamburg.de.

The SAVI-Space-2020 and SAVI-Space-2024 are available as space files (SAVI-Space-{2020,2024}.space) and can be opened with the <code>SpaceLightN</code> Version 1.3.0 and <code>SpaceMACS</code> Version 1.1.0 also available at https://software.zbh.uni-hamburg.de.<br>
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<strong>Note:</strong> <code>SpaceLight</code> and <code>SpaceLightN</code> refer to different versions of the tool.

<strong>ℹ Info:</strong> This version of <strong>SAVI-Space</strong> isn’t fully optimized for <strong>SpaceMACS</strong> and needs more RAM than usual. Please allocate <strong>at least 64 GB</strong> for a successful run.