New Paper: Synthesis-Aware Generation of Structural Analogues

27 July 2022

Photo: Uschi Dolfus

Synthesizability is still one of the main obstacles of drug candidates designed in silico.  Computer-aided synthesis planning methods try to tackle this problem as a post-process step of the structural design routine by trying to calculate synthetic pathways for the final structures. In our most recent publication first-authored by Uschi Dolfus we present a method to integrate synthesizability further in the structural modification process. The corresponding cheminformatics tool named Synthesia utilizes synthetic routes as pathway to guide the de novo design of molecules and thereby create in silico synthetic accessible structural analogs with desired structural properties. Synthesia was developed in a joint collaboration with Bayer AG. All details can be found here . Synthesia is part of our NAOMI Software Suite (https://uhh.de/naomi) available for free for academic use.