BioinformaticsJournal of Chemical Information and ModelingPeer-reviewed
Advancements in Ligand-Based Virtual Screening through the Synergistic Integration of Graph Neural Networks and Expert-Crafted Descriptors
Yunchao Liu, Rocco Moretti, Yu Wang…·Jens Meiler
This paper evaluates combining graph neural networks with expert descriptors for ligand-based virtual screening, finding that simpler GNNs with descriptors perform comparably to complex ones and that expert descriptors excel in scaffold-split scenarios.
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