Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors

Lopez, Lauren M.; Zhang, Quan; Dollar, Orion; Pfaendtner, Jim; Shanks, Brent H.; Broadbelt, Linda J.

doi:10.1039/D3ME00162H

Title: Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors

Journal Article · 02 April 2024 · Molecular Systems Design & Engineering

DOI: https://doi.org/10.1039/D3ME00162H · OSTI ID:2281745

Lopez, Lauren M. ^[1];

^[2]; Dollar, Orion ^[3]; Pfaendtner, Jim ^[3];

^[4];

^[2]

Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive, Evanston, Illinois 60208, USA
Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, USA
Department of Chemical Engineering, University of Washington, 3781 Okanogan Lane NE, Seattle, WA, 98195-1750, USA
Department of Chemical and Biological Engineering, Iowa State University, 1140L BRL, Ames, Iowa 50011, USA

This work uses automated network generation, specifically the Python-based tool Pickaxe, for retrosynthetic planning towards making potential corrosion inhibitors from a pool of candidate bioprivileged molecules.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC36-08GO28308//SUB-2021-10692 Mod 1

OSTI ID:: 2281745

Journal Information:: Molecular Systems Design & Engineering, Journal Name: Molecular Systems Design & Engineering Vol. 9 Journal Issue: 4; ISSN 2058-9689

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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