Low-cost quantum mechanical descriptors for data efficient skin sensitization QSAR models
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...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-01-01
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| Series: | Current Research in Toxicology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666027X24000367 |
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