3

Prospective discovery of LasB inhibitors by integrating generative design, free energy ranking, and experimental validation
Identifying synthetically accessible, potent ligands from vast chemical space remains a major challenge in drug discovery, particularly …
Alejandro Martínez León, Angeliki Vgenopoulou, Gwenaëlle Jézéquel, Andreas M. Kany, Anna K. H. Hirsch, Jochen S. Hub
PDF Cite DOI arXiv
Prospective discovery of LasB inhibitors by integrating generative design, free energy ranking, and experimental validation