18 research outputs found
AI is a viable alternative to high throughput screening: a 318-target study
: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNet® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery
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A Faculty Professional Development Model That Improves Student Learning, Encourages Active-Learning Instructional Practices, and Works for Faculty at Multiple Institutions
Helping faculty develop high-quality instruction that positively affects student learning can be complicated by time limitations, a lack of resources, and inexperience using student data to make iterative improvements. We describe a community of 16 faculty from five institutions who overcame these challenges and collaboratively designed, taught, iteratively revised, and published an instructional unit about the potential effect of mutations on DNA replication, transcription, and translation. The unit was taught to more than 2000 students in 18 courses, and student performance improved from preassessment to postassessment in every classroom. This increase occurred even though faculty varied in their instructional practices when they were teaching identical materials. We present information on how this faculty group was organized and facilitated, how members used student data to positively affect learning, and how they increased their use of active-learning instructional practices in the classroom as a result of participation. We also interviewed faculty to learn more about the most useful components of the process. We suggest that this professional development model can be used for geographically separated faculty who are interested in working together on a known conceptual difficulty to improve student learning and explore active-learning instructional practices