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Issue 23, 2015
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A random forest model for predicting the crystallisability of organic molecules

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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.

Graphical abstract: A random forest model for predicting the crystallisability of organic molecules

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Article information


Submitted
04 Dec 2014
Accepted
16 Feb 2015
First published
16 Feb 2015

CrystEngComm, 2015,17, 4272-4275
Article type
Communication

A random forest model for predicting the crystallisability of organic molecules

R. M. Bhardwaj, A. Johnston, B. F. Johnston and A. J. Florence, CrystEngComm, 2015, 17, 4272
DOI: 10.1039/C4CE02403F

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