We've released the answers for our NanoLuc virtual screening challenge and the inputs for our Stage 2 inhibition prediction challenge. Check it out -- 2k verified binders to predict! github.com/samplchallenge… #compchem Prior annc: x.com/samplchallenge…

Our overview of the SAMPL8 host-guest challenge is out in JCAMD. #compchem #SAMPL samplchallenges doi.org/10.1007/s10822…

In case word hasn't spread, we updated the SAMPL8 physical properties site to include the results of our pKa and logD analysis. Raise issues if you see any problems! github.com/samplchallenge… #compchem

It looks like we will shortly be able to launch a water-toluene logP challenge with new experimental measurements for about 17 compounds spanning more than 5 log units. Please sign up for SAMPL9 logP on our e-mail list if you want updates! drugdesigndata.us19.list-manage.com/subscribe?u=81… #compchem

We have a new logP challenge up, focusing on toluene-water logP prediction for 16 compounds. Check it out! github.com/samplchallenge… #compchem #SAMPLchallenges

Reminder, if you're doing potency prediction or ranking for Stage 2 of our NanoLuc binding challenge, predictions are due Dec. 9. github.com/samplchallenge…

I think my friends samplchallenges might also be interested.

Reminder: We have a SAMPL9 logP (toluene-water) challenge deadline coming next week! github.com/samplchallenge… The submission server is now live (be sure to see formats and instructions on GitHub): submit.samplchallenges.org/submit/sampl9-…

We just added SAMPL9 logP experimental values (toluene-water) to our GitHub: github.com/samplchallenge…

We're partnering with PCCP for SAMPL publications. The SAMPL8 and SAMPL9 collections are now open for submissions at PCCP: rsc.org/journals-books…

Here's a preprint on the experimental work for our recent SAMPL9 physical properties challenge: chemrxiv.org/engage/chemrxi…

The experimental paper providing the data for our SAMPL9 logP challenge is now available in PCCP: pubs.rsc.org/en/content/art… #compchem

New opportunity! The #SAMPL challenges will be continued and their scope extended to both predictions of physical properties and FAIR+R metadata for theoretical chemistry calculations. The first #euroSAMPL challenge will start on 2024-02-19. Find more at qmbench.net/eurosampl

Interested in SAMPL? Consider attending GCC 2024, which includes a EuroSAMPL challenge portion on blind pKa predictions and community peer-evaluation of reproducibility standards. Nov. 3-6, 2024, Germany. See the conference website for more details. veranstaltungen.gdch.de/microsite/inde…