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

26 July 2018, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

cheminformatics tool
gene clusters
structure search methodology
Natural Products Library

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Version History

Jul 26, 2018 Version 1

Version Notes

Version 1.0

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.6863864.v1
D O I: 10.26434/chemrxiv.6863864.v1 [opens in a new tab]

Author’s competing interest statement

No conflict of interest

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