Computational Toxicology
QSAR modeling of chronic rat toxicity of diverse organic chemicals
Publication date: May 2023Source: Computational Toxicology, Volume 26Author(s): Ankur Kumar, Probir Kumar Ojha, Kunal Roy
Computational Toxicology
Evaluation of chemical grouping workflows for flavor inhalation risk assessment: Selected furan moiety-containing chemicals as a case study
Publication date: May 2023Source: Computational Toxicology, Volume 26Author(s): Amanda N. Buerger, Andrey Massarsky, Anthony Russell, Nicole Zoghby, Carole Hirn, Daniel Mucs, Irene Baskerville-Abraham, Andrew Maier
Computational Toxicology
The role of a molecular informatics platform to support next generation risk assessment
Publication date: May 2023Source: Computational Toxicology, Volume 26Author(s): Chihae Yang, James F Rathman, Bruno Bienfait, Matthew Burbank, Ann Detroyer, Steven J. Enoch, James W. Firman, Steve Gutsell, Nicola J. Hewitt, Bryan Hobocienski, Gerry Ken…
Computational Toxicology
Improved physiologically based kinetic (PBK) matrix for biotransfer modeling of pesticides in birds: The role of feather dynamics
Publication date: May 2023Source: Computational Toxicology, Volume 26Author(s): Zijian Li
Computational Toxicology
An <em>in silico</em> workflow for assessing the sensitisation potential of extractables and leachables
Publication date: Available online 5 May 2023Source: Computational ToxicologyAuthor(s): Martyn L. Chilton, Mukesh Patel, Antonio Anax F. de Oliveira
Computational Toxicology
2D-QSAR study and design of novel pyrazole derivatives as an anticancer lead compound against A-549, MCF-7, HeLa, HepG-2, PaCa-2, DLD-1
Publication date: Available online 11 March 2023Source: Computational ToxicologyAuthor(s): Fatima Ezzahra Bennani, Latifa Doudach, Khalid Karrouchi, Youssef El rhayam, Christopher E. Rudd, M’hammed Ansar, My El Abbes Faouzi
Computational Toxicology
Computational perspectives on Chlorpyrifos and its degradants as human glutathione S-transferases inhibitors: DFT calculations, molecular docking study and MD simulations
Publication date: May 2023Source: Computational Toxicology, Volume 26Author(s): Nikita Tiwari, Anil Mishra
Computational Toxicology
Multiscale Modeling of Molecule Transport through Skin’s Deeper Layers
Publication date: Available online 17 March 2023Source: Computational ToxicologyAuthor(s): Nitu Verma, Kishore Gajula, Rakesh Gupta, Beena Rai
Computational Toxicology
Application of machine learning models to predict cytotoxicity of ionic liquids using VolSurf principal properties
Publication date: Available online 17 March 2023Source: Computational ToxicologyAuthor(s): Grace Amabel Tabaaza, Bennet Nii Tackie-Otoo, Dzulkarnain B Zaini, Daniel Asante Otchere, Bhajan Lal
Computational Toxicology
Efficient large-scale mechanism-based computation of skin permeability
Publication date: May 2023Source: Computational Toxicology, Volume 26Author(s): Abdullah Hamadeh, Andrea Edginton