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✅   Syn-MolOpt: a synthesis planning-driven molecular optimization method using data-derived functional reaction templates

science

Molecular optimization is a crucial step in drug development, involving structural modifications to improve the desired properties of drug candidates. Although many deep-learning-based molecular optimization algorithms have been proposed and may perform well on benchmarks, they usually do not pay sufficient attention to the synthesizability of molecules, resulting in optimized compounds difficult to be synthesized. To address this issue, we first developed a general pipeline capable of...

NCBI     Mar 02, 2025