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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Alexander D. MacKerell

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3 papers indexed here

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Aug 2026

Proteolysis Targeting Chimera (PROTAC) Linkerology Enhances the CDK-Degradation Selectivity Profile of a Multi-CDK Inhibitor: Discovery of Potent, Anti-Leukemic CDK9 Degraders

The degradation efficiency of a PROTAC─bivalent compounds that link together a ligand for a protein of interest with a ligand for an E3 ligase─is governed, in part, by the length and flexibility of its linker (“linkerology”), as well as the accessibility of ubiquitinatable surface lysines. Based on the prior serendip...

Alexandria M. Chan, Christian Eberly, Christopher C. Goodis et al. · 0 citations
Open access Aug 2026

Structure of an inhibitor bound to the catalytically important divalent metal ion site of afRioK1.

Rio Kinase 1 (RioK1) is an anti-cancer target for colorectal cancer. In pursuit of selective inhibitors of RioK1, small drug-like molecules were identified using computer-aided drug design (CADD). CADD made use of a 3D crystal structure of human RioK1 bound to ADP/Mg2+ and a fragment-based computational method termed S...

Daniel A Hunter, Wenbo Yu, Purushottamachar Puranik et al. · 0 citations
Open access Sep 2026

Docking-score landscapes shape active-learning performance across Vina, Glide, and SILCS

The rapid expansion of large chemical libraries has created a need for virtual screening workflows that are both efficient and accurate. Active learning (AL) offers a scalable strategy by iteratively training surrogate models to prioritize promising compounds and reduce the number of required docking calculations. Howe...

Joseph Chung, Aashish Bhatt, Jacob Ede Levine et al. · 0 citations

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