An Evaluation of the Occupational Health Hazards of Peptide Couplers
Jessica Graham, Alejandra Trejo‐Martin, Martyn L. Chilton, Jakub Kostal, Joel P. Bercu, Gregory L. Beutner, Uma Bruen, David G. Dolan, Stephen R. Gomez, Jedd Hillegass, John Nicolette, Matthew Schmitz
Abstract
analysis, applied here to the skin sensitization endpoint using the Computer-Aided Discovery and REdesign (CADRE) and Derek Nexus programs. We show that experimental data can improve predictive models by filling existing data gaps while, concurrently, providing computational insights into key initiating events and elucidating the chemical structural features contributing to adverse health effects. This interactive, interdisciplinary approach is consistent with Green Chemistry principles that seek to improve the selection and design of less hazardous reagents in industrial processes and applications.