Crystal structure prediction (CSP) calculations can reduce risk and improve efficiency during
drug development. Traditionally, CSP calculations use lattice energies computed through …

Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield
profound insight into drug development in terms of the existence and likelihood of late …

The control of the crystal form is a central issue in the pharmaceutical industry. The
identification of putative polymorphs through Crystal Structure Prediction (CSP) methods is …

Crystal structure prediction driven by density functional theory has become an increasingly
useful tool for the pharmaceutical industry and others interested in understanding and …

Computational crystal structure prediction (CSP) methods can now be applied to the smaller
pharmaceutical molecules currently in drug development. We review the recent uses of …

Highlights•Crystal structure prediction studies have been carried out with the pharmaceutical
industry.•Crystal energy landscapes can help to define solid form landscapes.•Crystal …

The development of a robust manufacturing process for solid organic materials, such as
pharmaceuticals, can be complicated when the molecules crystallize in different solid forms …

Crystal structure prediction methods are prone to overestimate the number of potential
polymorphs of organic molecules. In this work, we aim to reduce the overprediction by …

INTRODUCTION A computational method of predicting all polymorphs of a given
pharmaceutical molecule, and the conditions under which they could be found, requires a …

We combine state-of-the-art computational crystal structure prediction (CSP) techniques with
a wide range of experimental crystallization methods to understand and explore crystal …