Phariety

Overview

Phariety is a command-line tool for virtual screening with a pharmacophore model as a query. It returns all molecules mapping to the pharmacophore query and a score based on their compatibility with the query model. The hit molecules are superposed on the query. The output file is empty if the input molecules do not match the query pharmacophore. It also contains the calculated scores of the matching structures.

Software Availability

The command-line tool Phariety is freely available for non-commercial and academic users for Linux, MacOS, and Windows as part of our NAOMI ChemBio Suite. To download Phariety, 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 Phariety. 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