Organic molecules can crystallize in multiple structures or polymorphs, yielding crystals with
very different physical and mechanical properties. The prediction of the polymorphs that may …

Computational methods used for predicting the crystal structures of organic compounds are
mature enough to be routinely used with many rigid and semi-rigid organic molecules. The …

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …

The prediction of the possible crystal structure (s) of organic molecules is an important
activity for the pharmaceutical and agrochemical industries, among others, due to the …

Determining the range of conformations that a flexible pharmaceutical-like molecule could
plausibly adopt in a crystal structure is a key to successful crystal structure prediction (CSP) …

Organic crystal structure prediction methods (CSP) aim to predict the crystal structure from
the molecular diagram, for use in the design of new functional organic materials. CSP can …

Currently, organic crystal structure prediction (CSP) methods are based on searching for the
most thermodynamically stable crystal structure, making various approximations in …

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 …

The prediction of the crystal structures that a given organic molecule is likely to form is an
important theoretical problem of significant interest for the pharmaceutical and agrochemical …

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