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Full-Text Articles in Chemistry
Computational Approaches For Screening Drugs For Bioactivation, Reactive Metabolite Formation, And Toxicity, Noah Flynn
Computational Approaches For Screening Drugs For Bioactivation, Reactive Metabolite Formation, And Toxicity, Noah Flynn
Arts & Sciences Electronic Theses and Dissertations
Cytochrome P450 enzymes aid in the elimination of a preponderance of small molecule drugs, but can generate reactive metabolites that may adversely conjugate to protein and DNA, in a process known as bioactivation, and prompt adverse reaction, drug candidate attrition, or market withdrawal. Experimental assays are low-throughput and expensive to perform, so they are often reserved until later stages of the drug development pipeline when the drug candidate pools are already significantly narrowed. Reactive metabolites also elude in vivo detection, as they are transitory and generally do not circulate. In contrast, computational methods are high-throughput and cheap to screen millions …
Applying Bayesian Machine Learning Methods To Theoretical Surface Science, Shane Carr
Applying Bayesian Machine Learning Methods To Theoretical Surface Science, Shane Carr
McKelvey School of Engineering Theses & Dissertations
Machine learning is a rapidly evolving field in computer science with increasingly many applications to other domains. In this thesis, I present a Bayesian machine learning approach to solving a problem in theoretical surface science: calculating the preferred active site on a catalyst surface for a given adsorbate molecule. I formulate the problem as a low-dimensional objective function. I show how the objective function can be approximated into a certain confidence interval using just one iteration of the self-consistent field (SCF) loop in density functional theory (DFT). I then use Bayesian optimization to perform a global search for the solution. …