B. W. J. Irwin, J. Levell, T. M. Whitehead, M. D. Segall, G. J. Conduit, J. Chem. Inf. Model. 2020, 60, 6, 2848–2857
DOI: 10.1021/acs.jcim.0c00443

This article outlines practical applications of deep learning on drug discovery data. It introduces some of the research behind our Cerella technology.

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, Alchemite™, 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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