CLigOpt: Controllable Ligand Design through Target-Specific Optimisation
Yutong Li, Pedro Avelar, Xinyue Chen, Li Zhang, Min Wu, Sophia Tsoka
CLigOpt generates target-specific ligands with desired properties using a controllable fragment-based approach, improving the proportion of feasible active molecules by 10%.
bioRxiv · Mar 15, 2024 · PreprintBioinformatics