A study to discover novel pharmaceutical cocrystals of pelubiprofen with a machine learning approach compared
Paul Kim, In-Seo Lee, Ji-Yoon Kim, Medard Edmund Mswahili, Young-Seob Jeong, Woojin Yoon, Hoseop Yun, Min‐Jeong Lee, Guang J. Choi
Abstract
Pharmaceutical cocrystals of pelubiprofen (PF) were discovered for the first time. 16 candidates to form cocrystals with PF were selected via the ANN model and the p K a rule.
Topics & Concepts
Computer scienceCrystallography and molecular interactionsCrystallization and Solubility StudiesChemical Thermodynamics and Molecular Structure