SurfSpec: Enhancing Off-Target-Agnostic Specificity by Bounding Pocket-Ligand Geometric Mismatch
SurfSpec is introduced, an off-target-agnostic lead optimization framework that iteratively grows ligands toward under-occupied regions of the target pocket surface that reduces geometric mismatch and outperforms evaluated off-target-agnostic lead optimization baselines in empirical specificity, while maintaining compe...
Mi-Nyeong Hwang, Yoorim Gang, Ziseok Lee et al.
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