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 …
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 …
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
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 …
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 …
pharmaceutical science. They are attractive to pharmaceutical scientists because they …
Polymorphism of Carbamazepine Pharmaceutical Cocrystal: Structural Analysis and Solubility Performance
Polymorphism is a common phenomenon among single-and multicomponent molecular
crystals that has a significant impact on the contemporary drug development process. A new …
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 …
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
Pharmaceutical cocrystals are crystalline materials composed of at least two molecules, ie,
an active pharmaceutical ingredient (API) and a coformer, assembled by noncovalent forces …
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 …
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 …
compounds (N-donor and N-oxide)─ acridine (acr), phenazine (phenz), 1, 10 …
What Has Carbamazepine Taught Crystal Engineers?
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 …
world. The rich story of its solid forms, cocrystals, and formulation is a microcosm of the …