Repository logo
 

Imputation of Assay Bioactivity Data Using Deep Learning.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Irwin, BWJ 
Conduit, GJ 

Abstract

We describe a novel deep learning neural network method and its application to impute assay pIC50 values. Unlike conventional machine learning approaches, this method is trained on sparse bioactivity data as input, typical of that found in public and commercial databases, enabling it to learn directly from correlations between activities measured in different assays. In two case studies on public domain data sets we show that the neural network method outperforms traditional quantitative structure-activity relationship (QSAR) models and other leading approaches. Furthermore, by focusing on only the most confident predictions the accuracy is increased to R2 > 0.9 using our method, as compared to R2 = 0.44 when reporting all predictions.

Description

Keywords

Biological Assay, Databases, Pharmaceutical, Deep Learning, Drug Discovery, Molecular Structure, Pharmaceutical Preparations, Quantitative Structure-Activity Relationship

Journal Title

J Chem Inf Model

Conference Name

Journal ISSN

1549-9596
1549-960X

Volume Title

59

Publisher

American Chemical Society (ACS)
Sponsorship
Royal Society (IMF130944)
The Royal Society (uf130122)
Royal Society (RGF/EA/180034)