CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding

One aspirational goal of computational chemistry is to predict potent and drug-like binders for any protein, such that only those that bind are synthesized. In this Roadmap, we describe the launch of Critical Assessment of Computational Hit-finding Experiments (CACHE), a public benchmarking project...

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Bibliographic Details
Published in:Nature reviews. Chemistry Vol. 6; no. 4; pp. 287 - 295
Main Authors: Ackloo, Suzanne, Al-awar, Rima, Amaro, Rommie E., Arrowsmith, Cheryl H., Azevedo, Hatylas, Batey, Robert A., Bengio, Yoshua, Betz, Ulrich A. K., Bologa, Cristian G., Chodera, John D., Cornell, Wendy D., Dunham, Ian, Ecker, Gerhard F., Edfeldt, Kristina, Edwards, Aled M., Gilson, Michael K., Gordijo, Claudia R., Hessler, Gerhard, Hillisch, Alexander, Hogner, Anders, Irwin, John J., Jansen, Johanna M., Kuhn, Daniel, Leach, Andrew R., Lee, Alpha A., Lessel, Uta, Morgan, Maxwell R., Moult, John, Muegge, Ingo, Oprea, Tudor I., Perry, Benjamin G., Riley, Patrick, Rousseaux, Sophie A. L., Saikatendu, Kumar Singh, Santhakumar, Vijayaratnam, Schapira, Matthieu, Scholten, Cora, Todd, Matthew H., Vedadi, Masoud, Volkamer, Andrea, Willson, Timothy M.
Format: Journal Article
Language:English
Published: London Nature Publishing Group UK 01.04.2022
Nature Publishing Group
Springer Nature
Subjects:
631/154
639/638
Algorithms
Analytical Chemistry
Benchmarks
Biochemistry
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Computational chemistry
Experiments
Inorganic Chemistry
Organic Chemistry
Physical Chemistry
Predictions
Proteins
Roadmap
ISSN:2397-3358, 2397-3358
Online Access:Get full text
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Summary:One aspirational goal of computational chemistry is to predict potent and drug-like binders for any protein, such that only those that bind are synthesized. In this Roadmap, we describe the launch of Critical Assessment of Computational Hit-finding Experiments (CACHE), a public benchmarking project to compare and improve small-molecule hit-finding algorithms through cycles of prediction and experimental testing. Participants will predict small-molecule binders for new and biologically relevant protein targets representing different prediction scenarios. Predicted compounds will be tested rigorously in an experimental hub, and all predicted binders as well as all experimental screening data, including the chemical structures of experimentally tested compounds, will be made publicly available and not subject to any intellectual property restrictions. The ability of a range of computational approaches to find novel binders will be evaluated, compared and openly published. CACHE will launch three new benchmarking exercises every year. The outcomes will be better prediction methods, new small-molecule binders for target proteins of importance for fundamental biology or drug discovery and a major technological step towards achieving the goal of Target 2035, a global initiative to identify pharmacological probes for all human proteins. Critical Assessment of Computational Hit-finding Experiments (CACHE) is a public benchmarking project to compare and improve computational small-molecule hit-finding approaches through cycles of prediction, compound synthesis and experimental testing. By that, CACHE will enable a more efficient and effective approach to hit identification and drug discovery.
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USDOE
AC02-05CH11231
ISSN:2397-3358
2397-3358
DOI:10.1038/s41570-022-00363-z