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Unzipping Natural Products_July2018_ChemRXiv.pdf (1.02 MB)

Unzipping Natural Products: Improved Natural Product Structure Predictions by Ensemble Modeling and Fingerprint Matching

submitted on 25.07.2018, 22:16 and posted on 26.07.2018, 13:57 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.


Email Address of Submitting Author


Novartis Institutes for BioMedical Research


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest

Version Notes

Version 1.0