Publications by authors named "D Bowskill"
Crystal structure prediction (CSP) seeks to identify all thermodynamically accessible solid forms of a given compound and, crucially, to establish the relative thermodynamic stability between different polymorphs. The conventional hierarchical CSP workflow suggests that no single energy model can fulfill the needs of all stages in the workflow, and energy models across a spectrum of fidelities and computational costs are required. Hybrid /empirical force-field (HAIEFF) models have demonstrated a good balance of these two factors, but the force-field component presents a major bottleneck for model accuracy.
View Article and Find Full Text PDFThe seventh blind test of crystal structure prediction: structure generation methods.
Acta Crystallogr B Struct Sci Cryst Eng Mater
December 2024
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 and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern.
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- Cocrystallization helps control the physical properties of active pharmaceutical ingredients (APIs) during drug development, but identifying suitable coformers is challenging and resource-intensive.
- A new high-throughput computational approach is proposed to quickly identify which API/coformer pairs won't likely form cocrystals, reducing unnecessary experimental work.
- Testing the approach on 30 API/coformer combinations led to the discovery of five new cocrystals and demonstrated potential for significant efficiency gains in the early stages of pharmaceutical research.
With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecabonitrile (a.k.a.
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- * Current methodologies for crystal structure prediction (CSP) are becoming viable for practical applications, and this article reviews their development and categorizes them based on similarities and differences.
- * The article also highlights ongoing research areas aimed at enhancing the accuracy and broadened use of CSP techniques, while offering insights into future advancements in the field over the next ten years.