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Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations
We present Moldrug, a computational tool for accelerating the hit-to-lead phase in structure-based drug design. Moldrug explores the …
Alejandro Martínez León, Benjamin Ries, Jochen S. Hub, Aniket Magarkar
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Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations