4.7 Article

A random forest model for predicting the crystallisability of organic molecules

期刊

CRYSTENGCOMM
卷 17, 期 23, 页码 4272-4275

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ce02403f

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资金

  1. Commonwealth Scholarship Commission
  2. EPSRC [EP/I033459/1] Funding Source: UKRI
  3. Engineering and Physical Sciences Research Council [EP/I033459/1] Funding Source: researchfish

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A random forest model has for the first time enabled the prediction of the crystallisability (crystals vs. no crystals) of organic molecules with similar to 70% accuracy. The predictive model is based on calculated molecular descriptors and published experimental crystallisation propensities of a library of substituted acylanilides.

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