Fig. 1: CACHE challenge workflow. | Nature Reviews Chemistry

Fig. 1: CACHE challenge workflow.

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

Fig. 1

1. Hit-finding challenges: Critical Assessment of Computational Hit-finding Experiments (CACHE) presents a variety of hit-finding challenges to the community, including assessment criteria. 2. Virtual libraries: CACHE will establish and host two virtual libraries: a make-on-demand library (REAL, ZINC20) and a library comprising compounds synthetically accessible by chemists in academia or industry (bespoke chemistry). 3. Participants predict chemical matter and CACHE experimentally tests compounds: each participant will have the opportunity to make two cycles of predictions per round. CACHE will procure and assay the predicted compounds. At this stage, structures of compounds will be made available to all participants, but screening data will be provided only to the specific participant and competition management, in order to serve as a starting point for an additional cycle of predictions. 4. Compounds and data placed in the public domain: once the second cycle is complete, the data package, including all structures and screening data, as well as an assessment of each compound, will be made available to all, without restriction. PDB, Protein Data Bank; SAR, structure–activity relationship.

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