samplchallenges

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…

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

... and uncovered many bugs along the way, but in the end was a great exercise. dx.doi.org/10.1007/s10822… Maybe it's time for another pass at this; anyone want to volunteer to lead a similar exercise along these lines?

Some years ago, we ran a "SAMPLing" challenge where the goal was to get gold standard answers for relative binding free energies via some method, then see which method(s) could converge to that result most efficiently. It didn't quite work out how we hoped... (1/2)

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

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

We're partnering with PCCP for SAMPL publications. The SAMPL8 and SAMPL9 collections are now open for submissions at PCCP: #pccp" target="_blank" rel="nofollow noopener">rsc.org/journals-books…

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

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-…

I think my friends @samplchallenges might also be interested.

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…

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

Oops, the link for the details should be this one: github.com/samplchallenge…

We've just updated our (ongoing) SAMPL9 potency prediction challenge to add a ranking category, so folks who are using methods like docking can participate without having to try and predict IC50 values. Check it out and spread the word! submit.samplchallenges.org/submit/SAMPL9-… #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

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

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

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: twitter.com/samplchallenge…

We have just updated our NanoLuc binding prediction challenge deadline to October 7 to allow additional participation; some participants needed a bit more time. See github.com/samplchallenge… for more details. #compchem #SAMPL

The next stage, launching immediately after this one, involves predicting IC50s for the compounds which do bind.

Reminder: Two days left for our virtual screening challenge. This may be particularly appealing for AI/ML folks, as we'll have two rounds of prediction on the same target with datasets collected at the same time via the same assay, so try, update models, and try again. #compchem