A random forest model for predicting crystal packing of olanzapine solvates†,CrystEngComm

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A random forest model for predicting crystal packing of olanzapine solvates†
CrystEngComm ( IF 2.6 ) Pub Date : 2018-04-24 00:00:00 , DOI: 10.1039/c8ce00261d
Rajni M. Bhardwaj _{1,

2,

3,

4,

5} , Susan M. Reutzel-Edens _{5,

6,

7} , Blair F. Johnston _{1,

2,

3,

4,

8} , Alastair J. Florence _{1,

2,

3,

4,

8}

Affiliation

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.

中文翻译：

预测奥氮平溶剂化物晶体堆积的随机森林模型†

从溶剂的理化性质和观察到的奥氮平结晶结构获得的随机森林模型首次使预测奥氮平溶剂化物的不同类型的3维晶体堆积成为可能。通过从随机森林分类模型确定的溶剂中进行有针对性的结晶，获得了一种新的奥氮平溶剂化物。该模型确定范德华体积，溶剂分子的共价键数量和可极化性是造成溶剂化物3-D晶体堆积类型的关键因素。

更新日期：2018-04-24

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