The Consortium of Molecular Design at BYU provides cutting edge interdisciplinary research opportunities for students to push the envelope for protein engineering and drug discovery.
We use close collaboration between laboratories at BYU in Physics, Chemistry, Computer Science, LifeSciences, and Engineering to tackle these challenging topics from all angles.
We actively seek industrial collaboration and support for our efforts and are excited to explore mutually beneficial application of all state-of-the-art technologies to revolutionize molecular design.
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Selected Publications
Context.—
Automated prostate cancer detection using machine learning technology has led to speculation that pathologists will soon be replaced by algorithms. This review covers the development of machine learning algorithms and their reported effectiveness specific to prostate cancer detection and Gleason grading.
Objective.—
To examine current algorithms regarding their accuracy and classification abilities. We provide a general explanation of the technology and how it is being used in clinical practice. The challenges to the application of machine learning algorithms in clinical practice are also discussed.
Data Sources.—
The literature for this review was identified and collected using a systematic search. Criteria were established prior to the sorting process to effectively direct the selection of studies. A 4-point system was implemented to rank the papers according to their relevancy. For papers accepted as relevant to our metrics, all cited and citing studies were also reviewed. Studies were then categorized based on whether they implemented binary or multi-class classification methods. Data were extracted from papers that contained accuracy, area under the curve (AUC), or κ values in the context of prostate cancer detection. The results were visually summarized to present accuracy trends between classification abilities.
Conclusions.—
It is more difficult to achieve high accuracy metrics for multiclassification tasks than for binary tasks. The clinical implementation of an algorithm that can assign a Gleason grade to clinical whole slide images (WSIs) remains elusive. Machine learning technology is currently not able to replace pathologists but can serve as an important safeguard against misdiagnosis.
Molecular docking tools are regularly used to computationally identify new molecules in virtual screening for drug discovery. However, docking tools suffer from inaccurate scoring functions with widely varying performance on different proteins. To enable more accurate ranking of active over inactive ligands in virtual screening, we created a machine learning consensus docking tool, MILCDock, that uses predictions from five traditional molecular docking tools to predict the probability a ligand binds to a protein. MILCDock was trained and tested on data from both the DUD-E and LIT-PCBA docking datasets and shows improved performance over traditional molecular docking tools and other consensus docking methods on the DUD-E dataset. LIT-PCBA targets proved to be difficult for all methods tested. We also find that DUD-E data, although biased, can be effective in training machine learning tools if care is taken to avoid DUD-E’s biases during training.
This paper outlines the feasibility of replacing a midterm assessment with a student-created digital media project. We examine the benefits of a peer review process for student-created pedagogy, the effectiveness of the student-generated digital media, and self-evaluations as a replacement for traditional forms of assessment. We conclude that this innovative teaching and assessment model is both effective and timely as more college courses are being taught digitally and/or asynchronously.