781 citations · 889 across the 8 of their papers we have counts for
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q-bio.QM2023★ 3 cited
Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions
Lucian Chan, Marcel Verdonk, Carl Poelking
Predicting the bioactivity of a ligand is one of the hardest and most important challenges in computer-aided drug discovery. Despite years of data collection and curation efforts b…
q-bio.QM2020★ 4 cited
Investigating 3D Atomic Environments for Enhanced QSAR
William McCorkindale, Carl Poelking, Alpha A. Lee
Predicting bioactivity and physical properties of molecules is a longstanding challenge in drug design. Most approaches use molecular descriptors based on a 2D representation of mo…