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- computer-aided drug design
- de novo drug design
- machine learning and artificial neural networks
- molecular modeling/simulation
- precision medicine
- personalized structural biology
- protein tyrosine kinases
- discoidin domain receptor 1 (DDR1) kinase
- epidermal growth factor receptor (EGFR) kinase
Broadly, I am interested in working at the interface between computational and experimental methods in structural biology and drug discovery to advance precision medicine. Currently, I am developing novel methods to combine ligand- and structure-based methods in computer-aided drug discovery (CADD), as well as coding new algorithms for the automated design of synthetically feasible drug-like molecules. To achieve these goals, I combine elements of cheminformatics, machine learning, and protein modeling utilizing two software suites actively maintained and developed by the Meiler Lab, the Biology and Chemistry Library (BCL) and Rosetta. Further, I am engaged in modeling the effects of specific patient mutations on protein stability and drug-responsiveness using a combination of Rosetta and molecular dynamics (MD) simulations.