A user-friendly application for predicting the outcome of co-crystallizations. Issue 41 (30th September 2020)

• Record Type: Journal Article
• Authors: Sarkar, Nandini; Mitra, Joydeep; Vittengl, Molly; Berndt, Lexi; Aakeröy, Christer B.
• Is Part Of: CrystEngComm. Volume 22:Issue 41(2020)
• Page Start: 6776
• Page End: 6779
• Publication Date: 2020-09-30
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/d0ce01074j
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : An automated application, CoForm, was used for predicting the outcomes of attempted co-crystallizations between two active pharmaceutical ingredients, loratadine and desloratadine, and 41 potential co-formers from the general interest (OGI) list. Abstract : An automated application, CoForm, was used for predicting the outcomes of attempted co-crystallizations between two active pharmaceutical ingredients, loratadine and desloratadine, and 41 potential co-formers from the general interest (OGI) list. The predictive abilities of the app were compared to structure-informatics tools based on hydrogen-bond propensity (HBP) and molecular complementarity (MC). The results indicate that CoForm delivered a success rate of 78% for both loratadine and desloratadine compared to 76% and 54%, respectively (HBP), and 39% and 22%, respectively (MC).