13th April 2023:
Matthieu Schapira will give a talk on CACHE at Drug Discovery Chemistry in San Diego.
17th December 2022:
Experimental data on 1955 compounds was sent back to participants to CACHE Challenge #1. The data included binding to the WDR domain of LRRK2 assessed by SPR, BLI, ITC, 19F NMR. The solubility and absence of aggregation of the compounds was measured by DLS. 73 compounds selected by 18 participants were nominated to advance to the 2nd stage of the challenge: hit expansion. Until now, no ligand was known for the WDR domain of LRRK2. All data and compound structures will be publicly released here at the end of the challenge, around December 2023.
6th December 2022:
Matthieu Schapira will give a talk on CACHE at the Target 2035 scientific session at the 11th Annual conference of the International Chemical Biology Society, Brisbane, Australia.
17th-18th November 2022:
Matthieu Schapira will give a talk on CACHE at Discovery US, Boston
2nd November 2022:
Call for applications is open for CACHE Challenge #3 finding ligands targeting the macrodomain of SARS-CoV-2 NSP3, a target with dozens of fragments and inhibitors in the PDB, open to both receptor-based and ligand-based approaches.
1st November 2022:
Experimental data on the primary screen by SPR of 1955 compounds targeting the WDR domain of LRRK2 was sent back to CACHE Challenge #1 participants. Over 400 compounds were cherrypicked for dose response and > 120 compounds selected for validation with orthogonal binding assays, which we hope will be completed by December 1st.
23rd-25th October 2022:
Alexander Hillisch will give a talk on CACHE at the 30th Protein Structure Determination in Industry meeting, Eindhoven, The Netherlands
18th October 2022:
Matthieu Schapira will give a talk on CACHE at Discovery on Target, Boston
23rd September 2022:
25 groups from academica, biotechs and pharma are participating in CACHE Challenge #2. The participants were selected by a double-blind peer-review process out of 41 candidates and will predict hits for the SARS-CoV-2 helicase, NSP13.
1st – 2nd September 2022:
Matthieu Schapira will give a flash talk on CACHE at AI in Chemistry 2022 in Cambridge, UK.
22nd June 2022:
Call for applications is open for CACHE challenge #2, focused on the RNA-binding site of the SARS-CoV-2 helicase, NSP13. This is the most conserved drug binding site across all coronavirus proteins, and a promising target for a universal coronavirus drug. Fragment-bound structures are in the PDB.
13th May 2022:
The description of the computational methods used by the 23 participants in CACHE Challenge #1 are available on our website, revealing a great diversity of approaches (AI, physics-based, docking, pharmacophore, fragments, generative models, …).
9th May 2022:
23 teams participating in CACHE Challenge #1 have submitted their predicted hits: a total of ~2000 compounds that CACHE will purchase and test experimentally. All data will be publicly released.
8th May 2022:
Alexander Hillisch will give a talk on CACHE at the 17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop, Garmisch-Partenkirchen, Germany
20th April 2022:
Matthieu Schapira will give a talk on CACHE at the Drug Discovery Chemistry conference in San Diego
7th March 2022:
25 teams from 7 biotechs, 1 pharma and 17 non-profit organizations are selected to participate in CACHE Challenge #1 composed of 3 steps:
1- Computationally select up to 100 compounds that CACHE will purchase and experimentally test for their ability to bind the WDR domain of LRRK2
2- Computationally screen the ensemble of compounds selected by all participants and predict which are active
3- Computationally select up to 50 analogs of your experimentally validated hits. CACHE will purchase and test them experimentally
24th February 2022
Background and updates on CACHE will be provided by multiple speakers at EUbOPEN, Target 2035 Webinar, 24th Feb. 2022
15th February 2022:
The CACHE white paper endorsed by co-authors from 8 pharmas and over 15 universities, biotechs and global non-profit organizations is published in Nature Reviews Chemistry
15th February 2022:
Matthieu Schapira will give an online talk on CACHE hosted by the International Society of Computational Biology
1st February 2022:
Double-blind peer review of applications for CACHE challenge #1 is initiated. Each candidate reviews 5 applications. An independent committee uses the resulting grades to select the top 25.
2nd December 2021
Matthieu Schapira will give an online talk on Target 2035 and CACHE hosted by Cyclica in Toronto.
1st December 2021:
Call for applications is open for the first CACHE challenge, focused on the WDR domain of LRRK2, the most commonly mutated gene in familiar Parkinson’s Disease. Apo crystal structure is in the PDB. No ligand reported so far.
15th November 2021:
Matthieu Schapira will give an online talk on CACHE at the Discovery Chemistry US conference