With an ever increasing regulatory and financial emphasis on solid form screening in the
pharmaceutical industry, a knowledge-based method has been developed to assess crystal …

A new method is presented to predict which donors and acceptors form hydrogen bonds in a
crystal structure, based on the statistical analysis of hydrogen bonds in the Cambridge …

Objectives To demonstrate how the use of structural informatics during drug development
assists with the assessment of the risk of polymorphism and the selection of a commercial …

Two different structure-informatics based methods and one approach based on hydrogen-
bond interaction energies were evaluated for their abilities to predict the experimental …

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 …

Accurately predicting which H-bonds might form in an organic crystal structure is
demonstrated in a prospective, chronological setting using our recently developed method …

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 …

Pharmaceutical cocrystals, salts, and multicomponent crystals, in general, have increasingly
come under the spotlight in recent years. A fast and efficient a priori theoretical classifier to …

This contribution reviews current computational approaches to complement polymorph
screening in the pharmaceutical industry by facilitating an assessment of the likelihood of a …

Purpose Application of multi-scale modelling workflows to characterise polymorphism in
ritonavir with regard to its stability, bioavailability and processing. Methods Molecular …