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Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

open access: yesAdvanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin   +11 more
wiley   +1 more source

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