An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials

Author:

Tse Edwin G.1ORCID,Aithani Laksh2,Anderson Mark3,Cardoso-Silva Jonathan4,Cincilla Giovanni5ORCID,Conduit Gareth J.67,Galushka Mykola8,Guan Davy9ORCID,Hallyburton Irene3,Irwin Benedict W. J.710,Kirk Kiaran11,Lehane Adele M.11ORCID,Lindblom Julia C. R.11,Lui Raymond9,Matthews Slade9ORCID,McCulloch James12,Motion Alice13ORCID,Ng Ho Leung14ORCID,Öeren Mario10,Robertson Murray N.15ORCID,Spadavecchio Vito16,Tatsis Vasileios A.2,van Hoorn Willem P.2,Wade Alexander D.7ORCID,Whitehead Thomas M.6,Willis Paul17,Todd Matthew H.1ORCID

Affiliation:

1. School of Pharmacy, University College London, London WC1N 1AX, U.K.

2. Exscientia Ltd., The Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K.

3. Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, School of Life Sciences, University of Dundee, Dundee DD1 5EH, U.K.

4. Department of Informatics, Faculty of Natural and Mathematical Sciences, King’s College London, London WC2B 4BG, U.K.

5. Molomics, Barcelona Science Park, Barcelona 08028, Spain

6. Intellegens Ltd., Eagle Labs, Chesterton Road, Cambridge CB4 3AZ, U.K.

7. Theory of Condensed Matter Group, Cavendish Laboratories, University of Cambridge, Cambridge CB3 0HE, U.K.

8. Auromind Ltd, 126 Eglantine Avenue, Belfast BT9 6EU, U.K.

9. School of Medical Sciences, The University of Sydney, Sydney, NSW 2006, Australia

10. Optibrium Ltd. Blenheim House, Denny End Road, Cambridge CB25 9QE, U.K.

11. Research School of Biology, Australian National University, Canberra, ACT 2601, Australia

12. Kellerberrin, 6 Wharf Rd, Balmain, Sydney, NSW 2041, Australia

13. School of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia

14. Department of Biochemistry and Molecular Biophysics, Kansas State University, Manhattan Kansas 66506, United States

15. Strathclyde Institute Of Pharmacy And Biomedical Sciences, University of Strathclyde, Glasgow G4 ORE, U.K.

16. Interlinked Therapeutics LLC, Portland, Oregon 97214, United States

17. Medicines for Malaria Venture, PO Box 1826, 20 rte de Pre-Bois, 1215 Geneva 15, Switzerland

Funder

Engineering and Physical Sciences Research Council

Royal Society

Australian Research Council

Medicines for Malaria Venture

University College London

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

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1. Open Source Code Contributions to Global Health: The Case of Antimalarial Drug Discovery;ACS Medicinal Chemistry Letters;2024-08-01

2. Antimalarial Drug Discovery from Natural and Synthetic Sources;Current Medicinal Chemistry;2024-05-30

3. Artificial Intelligence for Drug Discovery: Are We There Yet?;Annual Review of Pharmacology and Toxicology;2024-01-23

4. Optimisation-based modelling for explainable lead discovery in malaria;Artificial Intelligence in Medicine;2024-01

5. Quantifying the Benefits of Imputation over QSAR Methods in Toxicology Data Modeling;Journal of Chemical Information and Modeling;2023-12-13

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