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Repurposed high-throughput images enable biological activity prediction for drug discovery

Jaak Simm, Günter Klambauer, Adam Arany, Marvin Steijaert, Jörg Kurt Wegner, Emmanuel Gustin, Vladimir Chupakhin, Yolanda T. Chong, Jorge Vialard, Peter Buijnsters, Ingrid Velter, Alexander Vapirev, Shantanu Singh, Anne Carpenter, Roel Wuyts, Sepp Hochreiter, Yves Moreau, Hugo Ceulemans
doi: https://doi.org/10.1101/108399
Jaak Simm
dESAT-STADIUS, KU Leuven, Kasteelpark Arenberg 10, B-3001 Leuven, Belgium
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Günter Klambauer
eInstitute of Bioinformatics, Johannes Kepler University Linz, Altenbergerstr 69, 4040 Linz, Austria
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Adam Arany
dESAT-STADIUS, KU Leuven, Kasteelpark Arenberg 10, B-3001 Leuven, Belgium
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Marvin Steijaert
fOpen Analytics NV, Jupiterstraat 20, 2600 Antwerp, Belgium
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Jörg Kurt Wegner
gJanssen Pharmaceutica NV, Turnhoutseweg 30, B-2340 Beerse, Belgium
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Emmanuel Gustin
gJanssen Pharmaceutica NV, Turnhoutseweg 30, B-2340 Beerse, Belgium
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Vladimir Chupakhin
gJanssen Pharmaceutica NV, Turnhoutseweg 30, B-2340 Beerse, Belgium
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Yolanda T. Chong
gJanssen Pharmaceutica NV, Turnhoutseweg 30, B-2340 Beerse, Belgium
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Jorge Vialard
gJanssen Pharmaceutica NV, Turnhoutseweg 30, B-2340 Beerse, Belgium
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Peter Buijnsters
gJanssen Pharmaceutica NV, Turnhoutseweg 30, B-2340 Beerse, Belgium
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Ingrid Velter
gJanssen Pharmaceutica NV, Turnhoutseweg 30, B-2340 Beerse, Belgium
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Alexander Vapirev
hFacilities for Research, KU Leuven, Willem de Croylaan 52c, box 5580, 3001 Leuven
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Shantanu Singh
iImaging Platform, Broad Institute of Harvard and MIT, 415 Main St, Cambridge, MA 02142, USA
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Anne Carpenter
iImaging Platform, Broad Institute of Harvard and MIT, 415 Main St, Cambridge, MA 02142, USA
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Roel Wuyts
jExaScience Life Lab, IMEC, Kapeldreef 75, B-3001 Leuven, Belgium
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Sepp Hochreiter
eInstitute of Bioinformatics, Johannes Kepler University Linz, Altenbergerstr 69, 4040 Linz, Austria
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Yves Moreau
dESAT-STADIUS, KU Leuven, Kasteelpark Arenberg 10, B-3001 Leuven, Belgium
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Hugo Ceulemans
gJanssen Pharmaceutica NV, Turnhoutseweg 30, B-2340 Beerse, Belgium
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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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The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under a CC-BY-NC 4.0 International license.
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Posted March 30, 2017.
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Repurposed high-throughput images enable biological activity prediction for drug discovery
Jaak Simm, Günter Klambauer, Adam Arany, Marvin Steijaert, Jörg Kurt Wegner, Emmanuel Gustin, Vladimir Chupakhin, Yolanda T. Chong, Jorge Vialard, Peter Buijnsters, Ingrid Velter, Alexander Vapirev, Shantanu Singh, Anne Carpenter, Roel Wuyts, Sepp Hochreiter, Yves Moreau, Hugo Ceulemans
bioRxiv 108399; doi: https://doi.org/10.1101/108399
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Repurposed high-throughput images enable biological activity prediction for drug discovery
Jaak Simm, Günter Klambauer, Adam Arany, Marvin Steijaert, Jörg Kurt Wegner, Emmanuel Gustin, Vladimir Chupakhin, Yolanda T. Chong, Jorge Vialard, Peter Buijnsters, Ingrid Velter, Alexander Vapirev, Shantanu Singh, Anne Carpenter, Roel Wuyts, Sepp Hochreiter, Yves Moreau, Hugo Ceulemans
bioRxiv 108399; doi: https://doi.org/10.1101/108399

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