A random forest model for predicting the crystallisability of organic molecules1. Issue 23 (21st June 2015)

• Record Type: Journal Article
• Authors: Bhardwaj, Rajni M.; Johnston, Andrea; Johnston, Blair F.; Florence, Alastair J.
• Is Part Of: CrystEngComm. Volume 17:Issue 23(2015)
• Page Start: 4272
• Page End: 4275
• Publication Date: 2015-06-21
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c4ce02403f
• Languages: English
• ISSNs: 1466-8033

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgj1015bxwr" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />A random forest model has for the first time enabled the prediction of the crystallisability (crystals <italic>vs.</italic> 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.</p> </abstract>