Deep-PK: deep learning for small molecule pharmacokinetic and toxicity prediction
Most Cited Paper
in Computational Drug Discovery Methods
18 Months Post-Publication
Class of 2026
“Deep-PK: deep learning for small molecule pharmacokinetic and toxicity prediction”
A research intelligence initiative by Pepkio
pri.pepkio.com/top-papers/computational-drug-discovery-methods/2026/
Topics
Deep-PK · Pharmacokinetics · Toxicity prediction · ADMET · Graph neural network · Graph-based features · Molecular optimization · 73 endpoints · Small molecule drug discovery · High-throughput screening · absorption · distribution · metabolism · excretion · Graph-based features · ADMET · Model interpretability · Artificial intelligence in drug discovery
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Pepkio Research Index (PRI). Topics and Trends in Most Cited Computational Drug Discovery Methods Papers, Class of 2026. https://pri.pepkio.com/top-papers/computational-drug-discovery-methods/2026. Accessed 2026-07-22. Zheng Su, Tinsley Li, Thematic Shifts in Early-High-Impact Cancer Genomics and Diagnostics Research: A Bibliometric and Semantic Analysis. bioRxiv 2026.07.04.736459; doi: https://doi.org/10.64898/2026.07.04.736459