no code implementations • 20 Dec 2023 • Rebecca M. Neeser, Bruno Correia, Philippe Schwaller
The FSscore showcases how human expert feedback can be utilized to optimize the assessment of synthetic feasibility for a variety of applications.
1 code implementation • 30 Aug 2023 • Ilia Igashov, Arne Schneuing, Marwin Segler, Michael Bronstein, Bruno Correia
Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule.
2 code implementations • 24 Oct 2022 • Arne Schneuing, Yuanqi Du, Charles Harris, Arian Jamasb, Ilia Igashov, Weitao Du, Tom Blundell, Pietro Lió, Carla Gomes, Max Welling, Michael Bronstein, Bruno Correia
Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets.
1 code implementation • 11 Oct 2022 • Ilia Igashov, Hannes Stärk, Clément Vignac, Victor Garcia Satorras, Pascal Frossard, Max Welling, Michael Bronstein, Bruno Correia
Additionally, the model automatically determines the number of atoms in the linker and its attachment points to the input fragments.