Crystal engineering of pharmaceutical cocrystals in the discovery and development of improved drugs
The subject of crystal engineering started in the 1970s with the study of topochemical
reactions in the solid state. A broad chemical definition of crystal engineering was published …
reactions in the solid state. A broad chemical definition of crystal engineering was published …
Mechanochemistry: opportunities for new and cleaner synthesis
The aim of this critical review is to provide a broad but digestible overview of
mechanochemical synthesis, ie reactions conducted by grinding solid reactants together …
mechanochemical synthesis, ie reactions conducted by grinding solid reactants together …
Predicting crystal form stability under real-world conditions
The physicochemical properties of molecular crystals, such as solubility, stability,
compactability, melting behaviour and bioavailability, depend on their crystal form. In silico …
compactability, melting behaviour and bioavailability, depend on their crystal form. In silico …
Static and lattice vibrational energy differences between polymorphs
A computational study of 1061 experimentally determined crystal structures of 508
polymorphic organic molecules has been performed with state-of-the-art lattice energy …
polymorphic organic molecules has been performed with state-of-the-art lattice energy …
Predicting crystal structures of organic compounds
SL Price - Chemical Society Reviews, 2014 - pubs.rsc.org
Currently, organic crystal structure prediction (CSP) methods are based on searching for the
most thermodynamically stable crystal structure, making various approximations in …
most thermodynamically stable crystal structure, making various approximations in …
Hansen solubility parameter as a tool to predict cocrystal formation
MA Mohammad, A Alhalaweh, SP Velaga - International journal of …, 2011 - Elsevier
The objective of this study was to investigate whether the miscibility of a drug and coformer,
as predicted by Hansen solubility parameters (HSPs), can indicate cocrystal formation and …
as predicted by Hansen solubility parameters (HSPs), can indicate cocrystal formation and …
Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials
GJO Beran - Chemical Science, 2023 - pubs.rsc.org
The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …
Evaluating the energetic driving force for cocrystal formation
We present a periodic density functional theory study of the stability of 350 organic
cocrystals relative to their pure single-component structures, the largest study of cocrystals …
cocrystals relative to their pure single-component structures, the largest study of cocrystals …
Significant progress in predicting the crystal structures of small organic molecules–a report on the fourth blind test
We report on the organization and outcome of the fourth blind test of crystal structure
prediction, an international collaborative project organized to evaluate the present state in …
prediction, an international collaborative project organized to evaluate the present state in …
The seventh blind test of crystal structure prediction: structure generation methods
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 …
Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon …