Will they co-crystallize?

被引：79

作者：

Wicker, Jerome G. P. ^{[1
]}

Crowley, Lorraine M. ^{[2
]}

Robshaw, Oliver ^{[1
]}

Little, Edmund J. ^{[1
]}

Stokes, Stephen P. ^{[2
]}

Cooper, Richard I. ^{[1
]}

Lawrence, Simon E. ^{[2
]}

机构：

[1] Chem Res Lab, Chem Crystallog, Mansfield Rd, Oxford, England

[2] Univ Coll Cork, Dept Chem, Synth & Solid Sate Pharmaceut Ctr, Analyt & Biol Chem Res Facil, Cork, Ireland

来源：

CRYSTENGCOMM | 2017年 / 19卷 / 36期

基金：

爱尔兰科学基金会; 英国工程与自然科学研究理事会;

关键词：

HYDROGEN-BOND; COCRYSTALS; SALT; PYRIDINE; ACIDS; AREA;

D O I：

10.1039/c7ce00587c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A data-driven approach to predicting co-crystal formation reduces the number of experiments required to successfully produce new co-crystals. A machine learning algorithm trained on an in-house set of co-crystallization experiments results in a 2.6-fold enrichment of successful co-crystal formation in a ranked list of co-formers, using an unseen set of paracetamol test experiments.

引用

页码：5336 / 5340

页数：5

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