|MIT Department: Chemical Engineering
Faculty Mentor: Prof. Connor Coley
Undergraduate Institution: Spelman College
I am a Chemistry and Chemical Engineering dual degree major at Spelman College. My research interests include molecular design, synthesis, formulation of skin care products, computational chemistry, and process control engineering. I am interested in pursuing a PhD in chemical engineering with a focus on molecular design and formulations. I enjoy writing, listening to music, going on walking trails, self development, and reading in my free time.
Selective Kinase Inhibitors
Tyra Jones1, Keir Adams2, David Graff2, and Connor Coley2
1Department of Chemistry and Chemical and Biomolecular Engineering, Spelman College and Georgia Institute of Technology
2Department of Chemical Engineering, Massachusetts Institute of Technology
Small molecule pre-clinical drug discovery takes 31 months to complete and costs $474 million and more targeted discovery can reduce these costs. The current workflow involves target identification, target validation, lead identification and optimization, and pre-clinical development. This study seeks to aid the process finding more selective drug candidates and expand on current literature which trains surrogate models using docking scores to predict kinase selectivity. The goal of this research was to create a screening methodology for new drug candidates that will favorably bind to a target protein and reduce the downstream effects of off target binding, using the TYK2 kinase, related to diabetes, as a case study. Computational methods were used to dock 10,000 ligands against the TYK2 kinase and 4 off target kinases. The project goal will be realized through data collection, analyzing the data, training a surrogate model on the data, applying the model to a virtual library of 2M molecules, and comparing the prediction to the docking results. This new methodology can reduce the cost of the preliminary search for small molecule therapies and reduce off target effects. Diminished off target effects can minimize unwanted side effects of therapies.