A random forest model for predicting the crystallisability of organic molecules

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)

[thumbnail of Bhardwaj-etal-CEC2015-random-forest-model-for-predicting-the-crystallisability-of-organic-molecules]
Preview
 Text. Filename: Bhardwaj_etal_CEC2015_random_forest_model_for_predicting_the_crystallisability_of_organic_molecules.pdf
Accepted Author Manuscript
Download (776kB)| Preview

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)