The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …

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 …

The physicochemical properties of molecular crystals, such as solubility, stability,
compactability, melting behaviour and bioavailability, depend on their crystal form. In silico …

With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl) amino]-3-thiophenecabonitrile (aka ROY)
holds the current record for the largest number of fully characterized organic crystal …

Crystallization is the primary process used to purify synthetic drug substances and
intermediates as well as to control bulk properties, including particle size, surface area, and …

A seventh blind test of crystal structure prediction was organized by the Cambridge
Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon …

Polymorphism occurs widely in pharmaceutical solids, and must be thoroughly studied
during product development. Twenty-four years after ritonavir (RTV) Form II materialized, we …

Nucleation is the initial step in the formation of crystalline materials from solutions. Various
factors, such as environmental conditions, composition, and external fields, can influence its …

Computational chemistry applications have become an integral part of the drug discovery
workflow over the past 35 years. However, computational modeling in support of drug …

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