A random forest model for predicting crystal packing of olanzapine solvates
Rajni M. Bhardwaj, Susan M. Reutzel‐Edens, Blair F. Johnston, Alastair J. Florence · CrystEngComm · 2018
A random forest (RF) classification model obtained from physicochemical properties of solvents and crystal structures of olanzapine has for the first time enabled the prediction of 3-D crystal packings of solvates. A novel solvate was obtained by targeted crystallization from the solvent identified by RF model.