by Ackloo S, Al-awar R, Amaro RE, Arrowsmith CH, Azevedo H, Batey RA, Bengio Y, Betz UAK, Bologa CG, Chodera JD, Cornell WD, Dunham I, Ecker GF, Edfeldt K, Edwards AM, Gilson MK, Gordijo CR, Hessler G, Hillisch A, Hogner A, Irwin JJ, Jansen JM, Kuhn D, Leach AR, Lee AA, Lessel U, Morgan MR, Moult J, Muegge I, Oprea TI, Perry BG, Riley P, Rousseaux SAL, Saikatendu KS, Santhakumar V, Schapira M, Scholten C, Todd MH, Vedadi M, Volkamer A, Willson TM. Nature Reviews Chemistry 2022. doi: 10.1038/s41570-022-00363-z
Summary: A group of about 50 scientists from the public and private sectors plan to launch a benchmarking initiative to accelerate the development of computational methods to predict small molecules that bind to proteins: Critical Assessment of Computational Hit-finding Experiments (CACHE)’. The initiative's experimental and data hubs will support a community of participants in their predictions. All data, including chemical structures, will be made available without restriction on use. The initiative intends to attract funding from industry, governments and foundations to support the infrastructure, and funding for specific challenges to give disease-focused funders the opportunity to enable a community-wide effort to target proteins of interest to them. The launch of the first CACHE challenge is planned for early 2022.