ArticleCurrent research in toxicology2024
Low-cost quantum mechanical descriptors for data efficient skin sensitization QSAR models.
Article in Current research in toxicology, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction.Digital discovery · 2026Article
- Review on Predictive Models and Integration Strategies for Holistic Impact Assessment of Chemicals and Materials.Environmental science & technology · 2026Review
- QSAR machine learning-guided discovery of renieramycin right-half derivatives with cytotoxic activity against NSCLC cells.Scientific reports · 2025Article
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Authors and funding
3 authors.
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Abstract
Quantitative Structure Activity Relationship modelling methodologies need to incorporate relevant mechanistic information to have high predictive performance and validity. Electrophilic reactivity is a common mechanistic feature of skin sensitization endpoints which could be concisely characterized with electronic descriptors which is key to enabling the modelling of small datasets in this domain. However, quantum mechanical methodologies have previously featured high computational costs which would exclude the use of large datasets. Consequently, we investigate the use of electronic descriptors calculated using the Hartree Fock with 3 corrections (Hf-3c) method, a low-cost
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