Exploring the Cocrystal Landscape of Posaconazole by Combining High-Throughput Screening Experimentation with Computational Chemistry
Matteo Guidetti, Rolf Hilfiker, Martin Kuentz, Annette Bauer‐Brandl, Fritz Blatter
Abstract
H NMR, Fourier transform-Raman, thermogravimetry-Fourier transform infrared spectroscopy, and differential scanning calorimetry. In addition, the prediction performance of COSMOquick was compared to that of two alternative knowledge-based methods: molecular complementarity (MC) and hydrogen bond propensity (HBP). Although HBP does not perform better than random guessing for this case study, both MC and COSMOquick show good discriminatory ability, suggesting their use as a potential virtual tool to improve cocrystal screening.
Topics & Concepts
CocrystalCrystallizationPosaconazoleChemistryFourier transform infrared spectroscopyCombinatorial chemistryHydrogen bondOrganic chemistryMoleculeChemical engineeringDermatologyAntifungalAmphotericin BMedicineEngineeringCrystallography and molecular interactionsCrystallization and Solubility StudiesEnzyme Structure and Function