Issue 44, 2019

Cocrystal design by network-based link prediction

Abstract

Cocrystallization is an attractive formulation tool for tuning the physicochemical properties of a compound while not altering its molecular structure and has gained interest from both industry and academia. Although the design strategy for cocrystals has marked several milestones over the past few decades, a holistic approach that utilizes as much cocrystal data as possible is still lacking. In this paper, we describe how information contained in the Cambridge Structural Database (CSD) can be used to construct a data-driven cocrystal prediction method, based on a network of coformers and link-prediction algorithms. Experimental validation of the method leads to the discovery of ten new cocrystal structures for its top ten predictions. The prediction method is not restricted to compounds present in the CSD: by combining the information of only a few cocrystals of an unknown coformer (e.g. an API in development) together with the information contained in the database, a set of relevant cocrystal candidates can be generated.

Graphical abstract: Cocrystal design by network-based link prediction

Supplementary files

Article information

Article type
Paper
Submitted
16 Jul 2019
Accepted
02 Okt 2019
First published
03 Okt 2019
This article is Open Access
Creative Commons BY-NC license

CrystEngComm, 2019,21, 6875-6885

Cocrystal design by network-based link prediction

J. Devogelaer, S. J. T. Brugman, H. Meekes, P. Tinnemans, E. Vlieg and R. de Gelder, CrystEngComm, 2019, 21, 6875 DOI: 10.1039/C9CE01110B

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements