Issue 46, 2023

Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials

Abstract

The reliability of organic molecular crystal structure prediction has improved tremendously in recent years. Crystal structure predictions for small, mostly rigid molecules are quickly becoming routine. Structure predictions for larger, highly flexible molecules are more challenging, but their crystal structures can also now be predicted with increasing rates of success. These advances are ushering in a new era where crystal structure prediction drives the experimental discovery of new solid forms. After briefly discussing the computational methods that enable successful crystal structure prediction, this perspective presents case studies from the literature that demonstrate how state-of-the-art crystal structure prediction can transform how scientists approach problems involving the organic solid state. Applications to pharmaceuticals, porous organic materials, photomechanical crystals, organic semi-conductors, and nuclear magnetic resonance crystallography are included. Finally, efforts to improve our understanding of which predicted crystal structures can actually be produced experimentally and other outstanding challenges are discussed.

Graphical abstract: Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials

Article information

Article type
Perspective
Submitted
27 7 2023
Accepted
02 11 2023
First published
03 11 2023
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2023,14, 13290-13312

Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials

G. J. O. Beran, Chem. Sci., 2023, 14, 13290 DOI: 10.1039/D3SC03903J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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