The vastness of ultra-large make-on-demand compound libraries presents a challenge for efficient in-silico drug discovery. Here, the authors introduce RosettaEvolutionaryLigand (REvoLd), an evolutionary algorithm that significantly enhances hit rates in protein-ligand docking by efficiently navigating combinatorial chemical spaces spanning billions of compounds.
- Paul Eisenhuth
- Fabian Liessmann
- Jens Meiler
