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A user-friendly application for predicting the outcome of co-crystallizations

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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).

Graphical abstract: A user-friendly application for predicting the outcome of co-crystallizations

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Article information


Submitted
25 Jul 2020
Accepted
21 Sep 2020
First published
30 Sep 2020

CrystEngComm, 2020, Advance Article
Article type
Communication

A user-friendly application for predicting the outcome of co-crystallizations

N. Sarkar, J. Mitra, M. Vittengl, L. Berndt and C. B. Aakeröy, CrystEngComm, 2020, Advance Article , DOI: 10.1039/D0CE01074J

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