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Co-crystals of Praziquantel: Discovery by Network-Based Link Prediction

19 February 2021, Version 2
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

In this study, co-crystals for Praziquantel (PZQ), an anthelmintic drug used to treat schistosomiasis, are predicted with network-based link prediction. Single crystals of twelve co-crystal indications were grown and subjected to a structural analysis with single-crystal X-ray diffraction.

Keywords

Link Prediction
Networks
Praziquantel
Co-Crystals
Crystal Engineering
Cambridge Structural Database

Supplementary materials

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Now Published

Cocrystals of Praziquantel: Discovery by Network-Based Link Prediction [opens in a new tab]
Jan-Joris Devogelaer, Maxime D. Charpentier, Arnoud Tijink, Valérie Dupray, Gérard Coquerel, Karen Johnston, Hugo Meekes, Paul Tinnemans, Elias Vlieg, Joop H. ter Horst, René de Gelder journal article
Crystal Growth & Design , Volume 21, Issue 6
Online publication date: May 20, 2021

Version History

Feb 19, 2021 Version 2

Version Notes

Version 2 - Minor revisions to text and updated discussion part.

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

DOI

10.26434/chemrxiv.13562795.v2
D O I: 10.26434/chemrxiv.13562795.v2 [opens in a new tab]

Funding

European Commission
722456
Continuous Resolution and Deracemization of Chiral Compounds by Crystallization
https://app.dimensions.ai/details/grant/grant.6384561 [opens in a new tab]

Author’s competing interest statement

No conflict of interest

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