Search Results - "Kearnes, Steven M."

The Open Reaction Database by Kearnes, Steven M, Maser, Michael R, Wleklinski, Michael, Kast, Anton, Doyle, Abigail G, Dreher, Spencer D, Hawkins, Joel M, Jensen, Klavs F, Coley, Connor W

“…Chemical reaction data in journal articles, patents, and even electronic laboratory notebooks are currently stored in various formats, often unstructured,…”
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Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data by Mercado, Rocío, Kearnes, Steven M., Coley, Connor W.

“…The past decade has seen a number of impressive developments in predictive chemistry and reaction informatics driven by machine learning applications to…”
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SCISSORS: Practical Considerations by Kearnes, Steven M, Haque, Imran S, Pande, Vijay S

“…Molecular similarity has been effectively applied to many problems in cheminformatics and computational drug discovery, but modern methods can be prohibitively…”
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Structure-Activity Relationships of Influenza a M2 Inhibitors by Kearnes, Steven M., Herron, Steven, Busath, David D.

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