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 …

Crystal engineering: from promise to delivery

D Braga - Chemical Communications, 2023 - pubs.rsc.org
Twenty years ago, I wrote a Chem. Commun. feature article entitled “Crystal Engineering:
where from? Where to?”: an update is in order. In this Highlight I argue that molecular crystal …

Virtual Screening, Structural Analysis, and Formation Thermodynamics of Carbamazepine Cocrystals

AO Surov, AG Ramazanova, AP Voronin, KV Drozd… - Pharmaceutics, 2023 - mdpi.com
In this study, the existing set of carbamazepine (CBZ) cocrystals was extended through the
successful combination of the drug with the positional isomers of acetamidobenzoic acid …

In silico co-crystal design: assessment of the latest advances

C von Essen, D Luedeker - Drug Discovery Today, 2023 - Elsevier
Pharmaceutical co-crystals represent a growing class of crystal forms in the context of
pharmaceutical science. They are attractive to pharmaceutical scientists because they …

Polymorphism of Carbamazepine Pharmaceutical Cocrystal: Structural Analysis and Solubility Performance

AO Surov, KV Drozd, AG Ramazanova, AV Churakov… - Pharmaceutics, 2023 - mdpi.com
Polymorphism is a common phenomenon among single-and multicomponent molecular
crystals that has a significant impact on the contemporary drug development process. A new …

Exploring the cocrystal landscape of posaconazole by combining high-throughput screening experimentation with computational chemistry

M Guidetti, R Hilfiker, M Kuentz… - Crystal Growth & …, 2022 - ACS Publications
The development of multicomponent crystal forms, such as cocrystals, represents a means
to enhance the dissolution and absorption properties of poorly water-soluble drug …

Speeding Up the Cocrystallization Process: Machine Learning-Combined Methods for the Prediction of Multicomponent Systems

R Birolo, F Bravetti, E Alladio, E Priola… - Crystal Growth & …, 2023 - ACS Publications
Pharmaceutical cocrystals are crystalline materials composed of at least two molecules, ie,
an active pharmaceutical ingredient (API) and a coformer, assembled by noncovalent forces …

Exploring the Supramolecular Interactions and Thermal Stability of Dapsone: Bipyridine Cocrystals by Combining Computational Chemistry with Experimentation

F Racher, TL Petrick, DE Braun - Crystal Growth & Design, 2023 - ACS Publications
The application of computational screening methodologies based on H-bond propensity
scores, molecular complementarity, molecular electrostatic potentials, and crystal structure …

Systematic exploration of structural topologies in hydrogen-bonded supramolecular assemblies of citric acid with different heterocyclic compounds

S Easmin, VR Pedireddi - ACS omega, 2023 - ACS Publications
Hydrogen-bonded supramolecular assemblies of citric acid, CA, with some heterocyclic
compounds (N-donor and N-oxide)─ acridine (acr), phenazine (phenz), 1, 10 …

What Has Carbamazepine Taught Crystal Engineers?

AV Hall, AJ Cruz-Cabeza, JW Steed - Crystal Growth & Design, 2024 - ACS Publications
The antiepilepsy drug carbamazepine is one of the most studied pharmaceuticals in the
world. The rich story of its solid forms, cocrystals, and formulation is a microcosm of the …