Prediction and Preparation of Co-amorphous Phases of a Bislactam [dataset]

Steed, Jonathan (Durham University, UK); Chambers, Luke (Durham University, UK)

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Prediction and Preparation of Co-amorphous Phases of a Bislactam [dataset] Open Access

The effectiveness of a partial least squares – discriminant analysis co-amorphous prediction model was tested using a co-amorphous screening data for the dimer of N vinyl(caprolactam) (bisVCap) as co-former with a range of active pharmaceutical ingredients. The prediction model predicted 71% of the systems correctly. An experimental co-amorphous screen was performed with this co-former with 13 different active pharmaceutical ingredients and the results were compared to the prediction model. A total of 85% of the systems correctly predicted. Stability assessments of three co-amorphous systems showed that the prediction model does not provide information on the stability of the co-amorphous material. The model was shown to perform well with small molecules which were different to the training set used to produce it.

Descriptions

Resource type: Dataset
Contributors: Contact person: Steed, Jonathan ¹
Editor: Steed, Jonathan ¹
Creator: Chambers, Luke ¹
Data collector: Chambers, Luke ¹

¹ Durham University, UK
Funder: Engineering and Physical Sciences Research Council
Ashland
Research methods
Other description
Keyword: Coamorphous phases
Pharmaceuticals
Lactam
Subject: Chemistry, Physical and theoretical
Location
Language: English
Cited in
Identifier: ark:/32150/r2gq67jr208
doi:10.15128/r2gq67jr208
Rights: Creative Commons Attribution 4.0 International (CC BY)
Publisher: Durham University
Date Created: 25/04/2022

File Details

Depositor: J.W. Steed
Date Uploaded: 25 April 2022, 10:04:32
Date Modified: 25 April 2022, 12:04:52
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Characterization: File format: zip (ZIP Format)

Mime type: application/zip

File size: 8773059

Last modified: 2022:04:25 11:35:00+01:00

Filename: Coam Data.zip

Original checksum: de58359fa6b6037e542444344418aa3b

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