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