Low-cost quantum mechanical descriptors for data efficient skin sensitization QSAR models

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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Bibliographic Details
Main Authors: Davy Guan, Raymond Lui, Slade T. Matthews
Format: Article
Language:English
Published: Elsevier 2024-01-01
Series:Current Research in Toxicology
Subjects:
Skin sensitization
Quantum mechanical descriptors
QSAR
Machine learning
Online Access:http://www.sciencedirect.com/science/article/pii/S2666027X24000367

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http://www.sciencedirect.com/science/article/pii/S2666027X24000367

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