Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations.

Mon, 01 Dec 2025 00:00:00 +0100

Alejandro Martínez León , Benjamin Ries , Jochen S. Hub, Aniket Magarkar:
Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations. J. Cheminformatics 17(1): 85 (2025)