CACHE (Critical Assessment of Computational Hit-finding Experiments):

18.02.2022

A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding

Ackloo, S., Al-awar, R., Amaro, R.E. et al. CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding. Nature Reviews Chemistry (2022).

Read more about this great project to help generate better computational methods for hit-finding. https://t.co/8p5vCcwmbN

Shout out to a few of the authors @aledmedwards @alexanderhilli7 @mattschap @sackloo @CherylArrowsmi1 @MaxMorganSGC @thesgconline @target2035 #CACHE pic.twitter.com/Zj2YRJxZ6H

— Structural Genomics Consortium (SGC) (@thesgconline) February 15, 2022 on Twitter

DOI

https://doi.org/10.1038/s41570-022-00363-z

Abstract

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.

 Related News:

 More News

News
 

We warmly welcome Sharath to the Pharminfo group! His expertise includes AI-assisted drug discovery and cheminformatics. We look forward to working...

Project
 

We are excited that our project AI4Health - Using AI for detecting drug-drug interactions - was recently granted by the Vienna Business Agency.

Publication
 

In the past years the interest in Solute Carrier Transporters (SLC) has increased due to their potential as drug targets. At the same time,...