Hall of Fame

Our contribution to the Scientific Challenge Spring 2025 explored three strategies to discover novel inhibitors of the Zika virus protease using publicly available compounds from the Molecule Archive (MA) and EU-Openscreen (EUOS), and with the help of BiosolveIT software solutions SeeSAR and HPSee. Fragment libraries from MA and EUOS were initially subjected to crystallographic fragment screening (CFS) and yielded 23 hits (hit rate 14%) that served as the basis for subsequent design using SeeSAR. One fragment linkage was successfully synthesized. Crystal soaking of all obtained compounds from one design-make-test cycle yielded two new crystal structures with optimal exit vectors for...