Open access
Jan 2025
ConfRetro: a 3D-aware template-free method for enhancing retrosynthesis via molecular conformer information
Abstract Motivation Retrosynthesis plays a crucial role in organic synthesis and drug discovery, focusing on identifying a set of reactants capable of synthesizing a target product molecule. Although the existing approaches have shown promising results, they do not fully exploit 3D conformer information and molecular s...
Jiaxi Zhuang, Yu Zhang, Ying Qian et al.
· Bioinform. · 1 citation