SpaceCompare

Overview

SpaceCompare is a novel tool for the comparison and analysis of ultra-large combinatorial chemical spaces. It enables the complete examination of trillion-sized chemical spaces for the first time by employing a combinatorial algorithmic approach. The tool has three modes of operation

- overlap calculation of two combinatorial spaces
- distribution computation for five well-known physicochemical properties
- chemical space optimization by removal of fragments with undesired properties

Software and Data Availability

The SpaceCompare tool is available for Linux, MacOS, and Windows as part of the NAOMI ChemBio Suite at https://uhh.de/naomi and is free for academic use and evaluation purposes.

To use SpaceCompare on an existing chemical space, you can access the Knowledge Space in its topological fragment space representation at

https://www.zbh.uni-hamburg.de/forschung/amd/datasets.html#knowledge