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

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, Gilsom MK, Gordijo CR, Hessler G, Hillisch A, Hogner A, Irwin JJ, Jansen JM, Kuhn D, Leach AR, Lee AA, Lessel U, Moult J, Muegge I, Oprea TI, Perry BG, Riley, Singh Saikantendu K, Santhakumar V, Schapira M, Scholten C, Todd MH, Vedadi M, Volkamer A, and Wilson TM
Nature Reviews Chemistry 6:287, 2022 [DOI]

We describe CACHE: A new public-private partnership that aims to transform computer-aided drug discovery much the way that CASP transformed protein structure prediction into a reproducible, accurate engineering discipline.