Computational screening for prediction of co-crystals: method comparison and experimental validation
Fateme Molajafari, Tianrui Li, Mehrnaz Abbasichaleshtori, Moein Hajian Z. D., Anthony F. Cozzolino, Daniel R. Fandrick, Joshua D. Howe
Abstract
COSMO-RS and machine learning-based models can reduce the cost of screening and identifying crystal coformers, facilitating discovery of new cocrystals.
Topics & Concepts
Computer scienceMaterials scienceBiological systemBiologyX-ray Diffraction in CrystallographyCrystallization and Solubility StudiesCrystallography and molecular interactions