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Issue 28, 2018
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A random forest model for predicting crystal packing of olanzapine solvates

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Abstract

A random forest model obtained from calculated physicochemical properties of solvents and observed crystallised structures of olanzapine has for the first time enabled the prediction of different types of 3-dimensional crystal packings of olanzapine solvates. A novel olanzapine solvate was obtained by targeted crystallization from the solvent identified by the random forest classification model. The model identified van der Waals volume, number of covalent bonds and polarisability of the solvent molecules as key contributors to the 3-D crystal packing type of the solvate.

Graphical abstract: A random forest model for predicting crystal packing of olanzapine solvates

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Supplementary files

Article information


Submitted
16 Feb 2018
Accepted
14 Mar 2018
First published
24 Apr 2018

CrystEngComm, 2018,20, 3947-3950
Article type
Communication

A random forest model for predicting crystal packing of olanzapine solvates

R. M. Bhardwaj, S. M. Reutzel-Edens, B. F. Johnston and A. J. Florence, CrystEngComm, 2018, 20, 3947
DOI: 10.1039/C8CE00261D

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