Galileo

Overview

With Galileo, users can search for molecules in chemical fragment spaces using user-defined scoring functions. The underlying genetic algorithm directly operates in fragment spaces (so each created molecule is from the space). An external scoring function can be integrated via a system call. The tool supports pharmacophore searches based on Phariety. It is the first 3D search engine for fragment spaces.

Limitations

In its current version, Galileo is quite resource-demanding.

Software Availability

The command-line tool Galileo is freely available for non-commercial and academic users for Linux, MacOS, and Windows as part of our NAOMI ChemBio Suite. To download Galileo, register at https://software.zbh.uni-hamburg.de. Non-academic users can get an evaluation license free of charge. Only minimal setup steps are required to run Galileo. All feedback (software.zbh(at)uni-hamburg.de) is highly appreciated.

References

Meyenburg, C.; Dolfus, U.; Briem, H.; Rarey, M. Galileo: Three-Dimensional Searching in Large Combinatorial Fragment Spaces on the Example of Pharmacophores. J Comput Aided Mol Des 2023, 37 (1), 1-16. DOI: https://doi.org/10.1007/s10822-022-00485-y