ArticleACS physical chemistry Au2026
Quantum Reactivity-Guided Optimization of ATP-Competitive Ligands through Multiscale Simulation.
Article in ACS physical chemistry Au, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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4 authors.
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Abstract
ATP-binding pockets impose stringent geometric and electronic constraints on small-molecule ligands, requiring preservation of key anchoring interactions while permitting only limited scaffold modification. Rational optimization of ATP-competitive inhibitors therefore remains challenging, particularly when electronic reactivity and metabolic liability must be balanced against binding stability. We explored a multiscale, quantum-informed computational strategy to address this challenge using the receptor tyrosine kinase-like orphan receptor 1 (ROR1) pseudokinase domain, an underexplored intracellular cancer target that retains a druggable ATP-binding pocket, as a chemically informative model system. Using Ponatinib as an internal reference scaffold, eight Fukui-guided analogs (
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