Title: Cheaper faster drug development validated by the repositioning of drugs against neglected tropical diseases
Authors: Williams, Kevin ×
Bilsland, Elizabeth
Sparkes, Andrew
Aubrey, Wayne
Young, Michael
Soldatova, Larisa N.
De Grave, Kurt
Ramon, Jan
de Clare, Michaela
Sirawaraporn, Worachart
Oliver, Stephen G.
King, Ross D. #
Issue Date: 4-Feb-2015
Publisher: Royal Society
Series Title: Journal of the Royal Society Interface vol:12 issue:104
Article number: 2014.1289
Abstract: There is an urgent need to make drug discovery cheaper and faster. This will enable the development of treatments for diseases currently neglected for economic reasons, such as tropical and orphan diseases, and generally increase the supply of new drugs. Here we report the Robot Scientist “Eve” designed to make drug discovery more economical. A Robot Scientist is a laboratory automation system that uses artificial intelligence (AI) techniques to discover scientific knowledge through cycles of experimentation. Eve integrates and automates library screening, hit confirmation, and lead generation through Quantitative Structure Activity Relationship (QSAR) learning and testing. Using econometric modelling we demonstrate that the use of AI to select compounds economically outperforms standard drug screening. For further efficiency Eve utilizes a standardized form of assay to compute Boolean functions of compound properties. These assays can be quickly and cheaply engineered using synthetic biology, enabling more targets to be assayed for a given budget. Eve has repositioned several drugs against specific targets in parasites that cause tropical diseases. One validated discovery is that the anti-cancer compound TNP-470 is a potent inhibitor of dihydrofolate reductase in the malaria-causing parasite Plasmodium vivax.
ISSN: 1742-5689
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Informatics Section
× corresponding author
# (joint) last author

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