Repurposed High-Throughput Images Enable Biological Activity Prediction For Drug Discovery

Simm, J.; Klambauer, G.; Arany, A.; Steijaert, M.; Wegner, J. K.; Gustin, E.; Chupakhin, V.; Chong, Y. T.; Vialard, J.; Buijnsters, P.; Velter, I.; Vapirev, A.; Singh, S.; Carpenter, A.; Wuyts, R.; Hochreiter, S.; Moreau, Y.; Ceulemans, H.

doi:10.1101/108399

bioRxiv · 10.1101/108399

Repurposed High-Throughput Images Enable Biological Activity Prediction For Drug Discovery

Simm, J.·Klambauer, G.·Arany, A.·Steijaert, M.·Wegner, J. K.·Gustin, E.·Chupakhin, V.·Chong, Y. T.·Vialard, J.·Buijnsters, P.·Velter, I.·Vapirev, A.·Singh, S.·Carpenter, A.·Wuyts, R.·Hochreiter, S.·Moreau, Y.·Ceulemans, H.

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Abstract

We repurpose a High-Throughput (cell) Imaging (HTI) screen of a glucocorticoid receptor assay to predict target protein activity in multiple other seemingly unrelated assays. In two ongoing drug discovery projects, our repurposing approach increased hit rates by 60- to 250-fold over that of the primary project assays while increasing the chemical structure diversity of the hits. Our results suggest that data from available HTI screens are a rich source of information that can be reused to empower drug discovery efforts.

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Simm, J., Klambauer, G., Arany, A., Steijaert, M., Wegner, J. K., Gustin, E., Chupakhin, V., Chong, Y. T., Vialard, J., Buijnsters, P., Velter, I., Vapirev, A., Singh, S., Carpenter, A., Wuyts, R., Hochreiter, S., Moreau, Y., Ceulemans, H.. 2017-03-29. Repurposed High-Throughput Images Enable Biological Activity Prediction For Drug Discovery. https://doi.org/10.1101/108399

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