4 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
Zephyr: The Twenty-Second Issue
This is the twenty-second issue of Zephyr, the University of New England\u27s journal of creative expression. Since 2000, Zephyr has published original drawings, paintings, photography, prose, and verse created by current and former members of the University community. Zephyr\u27s Editorial Board is made up exclusively of matriculating students.https://dune.une.edu/zephyr/1760/thumbnail.jp
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Progress toward globally complete frontal ablation estimates of marine-terminating glaciers
peer reviewedKnowledge of frontal ablation from marine-terminating glaciers (i.e., mass lost at the calving face) is critical for constraining glacier mass balance, improving projections of mass change, and identifying the processes that govern frontal mass loss. Here, we discuss the challenges involved in computing frontal ablation and the unique issues pertaining to both glaciers and ice sheets. Frontal ablation estimates require numerous datasets, including glacier terminus area change, thickness, surface velocity, density, and climatic mass balance. Observations and models of these variables have improved over the past decade, but significant gaps and regional discrepancies remain, and better quantification of temporal variability in frontal ablation is needed. Despite major advances in satellite-derived large-scale datasets, large uncertainties remain with respect to ice thickness, depth-averaged velocities, and the bulk density of glacier ice close to calving termini or grounding lines. We suggest ways in which we can move toward globally complete frontal ablation estimates, highlighting areas where we need improved datasets and increased collaboration