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

7 Citations (Scopus)
74 Downloads (Pure)

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.

Original languageEnglish
Pages (from-to)4272-4275
Number of pages4
JournalCrystEngComm
Volume17
Issue number23
Early online date16 Feb 2015
DOIs
Publication statusPublished - 21 Jun 2015

Keywords

  • crystallisability
  • acylanilides
  • molecular descriptors

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