A random forest model for predicting the crystallisability of organic molecules

Rajni M. Bhardwaj, Andrea Johnston, Blair F. Johnston, Alastair J. Florence

Research output: Contribution to journalArticle

6 Citations (Scopus)

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.

LanguageEnglish
Pages4272-4275
Number of pages4
JournalCrystEngComm
Volume17
Issue number23
Early online date16 Feb 2015
DOIs
Publication statusPublished - 21 Jun 2015

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Crystals
Molecules
Crystallization
crystals
molecules
crystallization
predictions

Keywords

  • crystallisability
  • acylanilides
  • molecular descriptors

Cite this

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A random forest model for predicting the crystallisability of organic molecules. / Bhardwaj, Rajni M.; Johnston, Andrea; Johnston, Blair F.; Florence, Alastair J.

In: CrystEngComm, Vol. 17, No. 23, 21.06.2015, p. 4272-4275.

Research output: Contribution to journalArticle

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