K
Katherine J. Schultz
Researcher at Pacific Northwest National Laboratory
Publications - 3
Citations - 10
Katherine J. Schultz is an academic researcher from Pacific Northwest National Laboratory. The author has an hindex of 1, co-authored 3 publications receiving 4 citations.
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Journal ArticleDOI
Application and assessment of deep learning for the generation of potential NMDA receptor antagonists
Katherine J. Schultz,Sean M. Colby,Yasemin Yesiltepe,Jamie R. Nuñez,Monee Y. McGrady,Ryan S. Renslow +5 more
TL;DR: This study applies a variety of ligand- and structure-based assessment techniques used in standard drug discovery analyses to the deep learning-generated compounds, and presents twelve candidate antagonists that are not available in existing chemical databases to provide an example of what this type of workflow can achieve.
Journal ArticleDOI
Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists
Katherine J. Schultz,Sean M. Colby,Yasemin Yesiltepe,Jamie R. Nuñez,Monee Y. McGrady,Ryan S. Renslow +5 more
TL;DR: In this article, a generative deep learning model has been applied to de novo drug design as a means to expand the amount of chemical space that can be explored for potential drug-like compounds, and the authors assess the application of the generative model to the N-methyl D-aspartate receptor (NMDAR) to achieve two primary objectives: (i) the creation and release of a comprehensive library of experimentally validated NMDAR phencyclidine (PCP) site antagonists to assist the drug discovery community and (ii) an analysis of both the advantages
Journal ArticleDOI
Ligand- and Structure-Based Analysis of Deep Learning-Generated Potential α2a Adrenoceptor Agonists.
Katherine J. Schultz,Sean M. Colby,Vivian S. Lin,Aaron T. Wright,Aaron T. Wright,Ryan S. Renslow,Ryan S. Renslow +6 more
TL;DR: In this article, a dataset of α2a adrenoceptor agonists is collected and used as a resource for the drug design community to generate candidate-active structures via deep learning.