A random forest model for predicting the crystallisability of organic molecules

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Bhardwaj, Rajni M. and Johnston, Andrea and Johnston, Blair F. and Florence, Alastair J. (2015) A random forest model for predicting the crystallisability of organic molecules. CrystEngComm, 17 (23). pp. 4272-4275. ISSN 1466-8033 (https://doi.org/10.1039/c4ce02403f)

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Abstract

A random forest model has for the first time enabled the prediction of the crystallisability (crystals vs. no crystals) of organic molecules with ∼70% accuracy. The predictive model is based on calculated molecular descriptors and published experimental crystallisation propensities of a library of substituted acylanilides.

ORCID iDs

Bhardwaj, Rajni M., Johnston, Andrea, Johnston, Blair F. ORCID logoORCID: https://orcid.org/0000-0001-9785-6822 and Florence, Alastair J. ORCID logoORCID: https://orcid.org/0000-0002-9706-8364;
CORE (COnnecting REpositories)