CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding
Creators
- Ackloo, Suzanne1
- Al-awar, Rima2
- Amaro, Rommie E3
- Arrowsmith, Cheryl H.1
- Azevedo, Hatylas4
- Batey, Robert A.5
- Bengio, Yoshua6
- Betz, Ulrich A.K.7
- Bologa, Cristian G.8
- Chodera, John D.9
- Cornell, Wendy D.10
- Dunham, Ian11
- Ecker, Gerhard F.12
- Edfeldt, Kristina13
- Edwards, Aled M.1
- Gilson, Michael K.14
- Gordijo, Claudia R.1
- Hessler, Gerhard15
- Hillisch, Alexander16
- Hogner, Anders17
- Irwin, John J.18
- Jansen, Johanna M.19
- Kuhn, Daniel20
- Leach, Andrew R.11
- Lee, Alpha A.21
- Lessel, Uta22
- Moult, John23
- Muegge, Ingo24
- Oprea, Tudor I.25
- Perry, Benjamin G.26
- Riley, Patrick27
- Saikatendu, Kumar Singh28
- Santhakumar, Vijayaratnam1
- Schapira, Matthieu29
- Scholten, Cora30
- Todd, Matthew H.31
- Vedadi, Masoud29
- Volkamer, Andrea32
- Willson, Timothy M.33
- 1. Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada
- 2. Ontario Institute for Cancer Research, Toronto, Ontario, Canada and Department of Pharmacology and Toxicology, University of Toronto, Toronto, Ontario, Canada
- 3. Department of Chemistry and Biochemistry, UC San Diego, La Jolla, CA, USA and Drug Design Data Resource, University of California, San Diego, La Jolla, CA, USA
- 4. Aché Laboratórios Farmacêuticos, Guarulhos, São Paulo, Brazil
- 5. Department of Chemistry, University of Toronto, Toronto, Ontario, Canada
- 6. Mila, University of Montreal, Québec, Canada
- 7. Merck Healthcare KGaA, Darmstadt, Germany
- 8. Department of Internal Medicine, University of New Mexico School of Medicine, University of New Mexico Albuquerque, Albuquerque, NM, USA
- 9. Computational and Systems Biology Program Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, USA
- 10. Healthcare & Life Sciences Research, IBM TJ Watson Research Center, New York, USA
- 11. European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, UK and Open Targets, Wellcome Genome Campus, Hinxton, UK
- 12. Department of Pharmaceutical Sciences, University of Vienna, Vienna, Austria
- 13. Structural Genomics Consortium, Department of Medicine, Karolinska University Hospital and Karolinska Institutet, Stockholm, Sweden
- 14. Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, La Jolla, CA, USA and Drug Design Data Resource, University of California, San Diego, La Jolla, CA, USA
- 15. Sanofi-Aventis Deutschland GmbH, R&D, Integrated Drug Discovery, Frankfurt am Main, Germany
- 16. Research and Development, Bayer AG, Pharmaceuticals, Wuppertal, Germany
- 17. Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden
- 18. Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, CA, USA
- 19. Novartis Institutes for BioMedical Research, Emeryville, CA, USA
- 20. Merck Healthcare KGaA, Computational Chemistry & Biologics, Darmstadt, Germany
- 21. PostEra Inc., San Franciso, CA, USA and Department of Physics, University of Cambridge, Cambridge, UK
- 22. Boehringer Ingelheim Pharma GmbH & Co. KG, Medicinal Chemistry, Biberach an der Riss, Germany
- 23. Institute for Bioscience and Biotechnology Research, Rockville, MD, USA and Department of Cell Biology and Molecular Genetics, University of Maryland, College Park, MD, USA
- 24. Alkermes, Inc., Waltham, MA, USA
- 25. Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, NM, USA and University of New Mexico Comprehensive Cancer Center, Albuquerque, NM, USA
- 26. Drugs for Neglected Diseases initiative, Geneva, Switzerland
- 27. Relay Therapeutics, Boston, MA, USA
- 28. Global Research Externalization, Takeda California, Inc., San Diego, CA, USA
- 29. Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada and Department of Pharmacology and Toxicology, University of Toronto, Toronto, Ontario, Canada
- 30. Bayer AG, Open Innovation – Public Private Partnerships, Pharmaceuticals, Berlin, Germany
- 31. School of Pharmacy, University College London, London, UK
- 32. In Silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charité Universitätsmedizin Berlin, Berlin, Germany
- 33. Structural Genomics Consortium, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA
Description
Computational approaches in drug discovery and development hold great promise, with artificial intelligence methods undergoing widespread contemporary use, but the experimental validation of these new approaches is frequently inadequate. We are initiating Critical Assessment of Computational Hit-finding Experiments (CACHE) as a public benchmarking project that aims to accelerate the development of small molecule hit-finding algorithms by competitive assessment. Compounds will be identified by participants using a wide range of computational methods for dozens of protein targets selected for different types of prediction scenarios, as well as for their potential biological or pharmaceutical relevance. Community-generated predictions will be tested centrally and rigorously in an experimental hub(s), and all data, including the chemical structures of experimentally tested compounds, will be made publicly available without restrictions. The ability of a range of computational approaches to find novel compounds will be evaluated, compared, and published. The overarching goal of CACHE is to accelerate the development of computational chemistry methods by providing rapid and unbiased feedback to those developing methods, with an ancillary and valuable benefit of identifying new compound-protein binding pairs for biologically interesting targets. The initiative builds on the power of crowd sourcing and expands the open science paradigm for drug discovery.
Notes
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