Linear Algebra Methods in a Chemistry and Chemical Biology Laboratory

11:00 a.m.

Zoom

Professor Zarko Boskovic (Assistant Professor, Department of Medicinal Chemistry, University of Kansas)

I will discuss experiments and projects in my lab from the perspective of application of suitable linear algebra methods.

1. Dot products. Use in computing cosine similarity of long biological data - fingerprints of activity ("cell painting" data), and in grouping/clustering of bioactive compounds.
2. Projections. Least squares approach in determining kinetic constants and order in reactants in nickel-catalyzed reactions (consecutive formation of 2 bonds).
3. Change of bases (eigen decomposition, Fourier transforms). Full spectrum quantitation (chemometrics) for de-noising UV absorption spectra to determine accurate concentration of compounds in reaction mixtures.
4. Singular value decomposition (principle components analysis). Connecting structural features of compounds to their effects (benzoylating compounds and isonitriles); parametrization in new reaction development and optimization.
5. Laplacians and graph (incidence) matrices for cheminformatics analyses.

Each section will answer 3 questions:

1. What is the method?
2. How was it used?
3. What was found by using it?