Synthesia

Overview

Synthesia offers full modification control over retrosynthetic routes for optimizing lead structures by generating structural analogues in a synthesis-aware process. It integrates the preservation of the synthesizability of the target structure into the lead structure modification process. It creates structural diversity for a lead structure that matches user-defined molecular properties without losing the applicability of a particular synthetic pathway. Thereby, it maximizes synthetic efficiency and provides an initial estimate of the effort for synthesizing the entire series.

Software Availability

The command-line tool Synthesia is freely available for non-commercial and academic users for Linux, macOS, and Windows as part of our NAOMI ChemBio Suite. To download Synthesia, 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 Synthesia. All feedback (software.zbh(at)uni-hamburg.de) is highly appreciated.

References

Dolfus, U.; Briem, H.; Rarey, M. Synthesis-Aware Generation of Structural Analogues. J Chem Inf Model 2022, 62 (15), 3565-3576. DOI: https://doi.org/10.1021/acs.jcim.2c00246