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Unzipping Natural Products_July2018_ChemRXiv.pdf (1.02 MB)
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Unzipping Natural Products: Improved Natural Product Structure Predictions by Ensemble Modeling and Fingerprint Matching

preprint
submitted on 25.07.2018 and posted on 26.07.2018 by William A. Shirley, Brian P. Kelley, Yohann Potier, John H. Koschwanez, Robert Bruccoleri, Michael Tarselli
This pre-print explores ensemble modeling of natural product targets to match chemical structures to precursors found in large open-source gene cluster repository antiSMASH. Commentary on method, effectiveness, and limitations are enclosed. All structures are public domain molecules and have been reviewed for release.

History

Email Address of Submitting Author

mike.tarselli@novartis.com

Institution

Novartis Institutes for BioMedical Research

Country

United States

ORCID For Submitting Author

0000-0003-1285-3134

Declaration of Conflict of Interest

No conflict of interest

Version Notes

Version 1.0

Exports