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Dr. Frank Delaglio
May 4, 2022 @ 14:00 - 15:00
Abstract
Protein therapeutics are a highly successful class of drugs that are used to treat a number of serious and life-threatening conditions such as cancer, autoimmune disorders, and infectious diseases including COVID-19. These therapeutics have numerous critical quality attributes (CQA) that must be evaluated to ensure safety and efficacy, including that they must adopt and retain the correct structural fold without forming unintended aggregates. Furthermore, since these therapeutics are manufactured in living cells, where small variations in growth conditions can have a large therapeutic impact, analytics for cell growth metabolomics are also needed. This need is even more critical for therapies such as CAR-T, where the cells themselves are administered directly to the patient. Nuclear magnetic resonance spectroscopy (NMR) is powerful and diverse tool to help meet these measurement needs, because NMR spectra are sensitive to molecular shape and interactions as well as chemical structure, and NMR can provide this information at atomic resolution for proteins as well as for the small molecule mixtures comprising the metabolome. Exploiting NMR for these biomanufacturing needs leads to a series of computational challenges which we review, including spectral reconstruction of incomplete data, metrics of spectral similarity, detection and quantification of spectral features, and spectral analysis of mixtures.