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Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data

Wednesday, 29 April 2020 13:59
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Benedict Irwin

Preprint Paper.

Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data
Irwin BWJ 1, Segall MD 1, Julian Levell 2, Whitehead TM 3, Conduit GJ 4
1Optibrium Ltd. 2Constellation Pharmaceuticals, 3Intellegens, 4Cavendish Laboratory

Abstract

Contemporary deep learning approaches still struggle to bring a useful improvement in the field of drug discovery due to the challenges of sparse, noisy and heterogeneous data that are typically encountered in this context. We use a state-of-the-art deep learning method, Alchemiteā„¢, to impute data from drug discovery projects, including multi-target biochemical activities, phenotypic activities in cell-based assays, and a variety of absorption, distribution, metabolism, and excretion (ADME) endpoints. The resulting model gives excellent predictions for activity and ADME endpoints, offering an average increase in R2 of 0.22 versus quantitative structure-activity relationship methods. The model accuracy is robust to combining data across uncorrelated endpoints and projects with different chemical spaces, enabling a single model to be trained for all compounds and endpoints. We demonstrate improvements in accuracy on the latest chemistry and data when updating models with new data as an ongoing medicinal chemistry project progresses.

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Last Updated on Friday, 29 May 2020 11:04  
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