ArticleJournal of chemical information and modeling2025
Mathematical Framework to Identify Optimal Molecule Based on Virtual Ligand Strategy.
Article in Journal of chemical information and modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Virtual Ligand-Assisted Screening for the Generation of Ketyl Radicals from Alkyl Ketones via Photoexcited Palladium Catalysis.Journal of the American Chemical Society · 2025Article
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Authors and funding
6 authors.
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Abstract
Identifying molecular entities with desired properties from a vast pool of potential candidates is a fundamental challenge in organic chemistry. In particular, ligand engineering─designing optimal ligands for transition metal catalysis─has been extensively studied over the past few decades. To address this challenge, we previously proposed the virtual ligand (VL) approach, a computational method that introduces a mathematical model to approximate ligand molecules within quantum chemical calculations. This model is then optimized to identify the electronic and steric properties most suited for a given reaction. However, the interpretability of the resulting VL parameters remained elusive, limiting predictions to a qualitative level. In this study, we establish a mathematical framework that links real molecules to the VL parameters, thereby enabling rapid and quantitative prediction of optimal ligands. The prediction algorithm was validated across four different reactions, and its accuracy, limitations and potential improvements are discussed.
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