26 Oct 2022
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/samplchallenges/S… #compchem
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19 Oct 2022
Our overview of the SAMPL8 host-guest challenge is out in JCAMD. #compchem #SAMPL @samplchallenges
doi.org/10.1007/s10822-022-0…
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23 Jul 2022
We recently updated our SAMPL8 physical properties data with preliminary/partial analysis of the pKa challenge (titration curves!) as well as NEW EXPERIMENTAL DATA for pKa for several of the compounds. github.com/samplchallenges/s…
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4 Jun 2022
Shots about to be fired as Jay Ponder discuss results of SAMPL8 challenge results #tinkermeeting @TINKERtoolsMD #compchem
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12 Apr 2022
We have a new preprint out, giving our overview of the SAMPL8 host-guest binding challenge. chemrxiv.org/engage/chemrxiv… #compchem #SAMPL @samplchallenges
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12 Apr 2022
An Overview of the SAMPL8 Host-Guest Binding
Challenge | ChemRxiv doi.org/10.26434/chemrxiv-20… #compchem
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1 Nov 2021
Our new paper reports the high-throughput methods used for measuring aqueous macroscopic pKa and logD of small molecules with 7 organic solvents for #SAMPL8. This dataset can continue to serve as a benchmark for solvation models. doi.org/10.1007/s10822-021-0… @samplchallenges
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1 Oct 2021
The paper on the SAMPL8 experiments at GSK is now out as a preprint! dx.doi.org/chemrxiv.org/enga… #compchem
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7 Sep 2021
The SAMPL8 physical properties experimental data is live now on GitHub, with logD and pKa values available. Machine-readable data and analysis still to come. github.com/samplchallenges/S… #CompChem
ALT A snapshot of logD data for SAMPL8-5
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10 Aug 2021
Our SAMPL8 pKa challenge is closed (and experimental values are up) and our logD challenge is up and running! Details at github.com/samplchallenges/S… ; submissions due Aug. 25. Submission server: sampl-submit.us-west-1.elast…
#compchem
ALT The solute-solvent combinations for logD predictions
ALT The SAMPL8 molecules
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4 Aug 2021
This is a reminder that the SAMPL8 pKa challenge deadline is today, so get your submissions in or reach out.
We also recently received some additional microstates which participants might want to consider, see github.com/samplchallenges/S… — if this affects your timing, reach out!
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7 Jun 2021
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on #SAMPL6, #SAMPL7 and #SAMPL8 @samplchallenges #compchem link.springer.com/article/10…. Supp Info and s/w available at zenodo.org/record/4905716
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22 Apr 2021
【コンペ情報】SAMPL8 logD/pKa 予測チャレンジ開始。８月〆切。
The progress of SAMPL7 protein-ligand challenge seems to have come to a halt due to COVID-19...
22 Apr 2021
New preprint out, on the SAMPL7 logP/pKa overview: chemrxiv.org/articles/prepri…
Note we’ve got the next logD/pKa challenge up online for SAMPL8 now as well! github.com/samplchallenges/s…
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22 Apr 2021
New preprint out, on the SAMPL7 logP/pKa overview: chemrxiv.org/articles/prepri…
Note we’ve got the next logD/pKa challenge up online for SAMPL8 now as well! github.com/samplchallenges/s…
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15 Mar 2021
Details of the SAMPL8 pKa/logP challenge are up on GitHub now, including molecular structures and inputs! github.com/samplchallenges/S…
Any input on when people want the submission deadlines to be? #compchem
ALT A view of the SAMPL8 molecules
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21 Jan 2021
Interested in new challenges coming soon? Check out some info on the SAMPL8 physical properties challenge we just posted. github.com/samplchallenges/S…
The data is still clearing legal review, but should include pKa and logD prediction.
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20 Jan 2021
Our submission server for our GDCC SAMPL8 host-guest challenge is now up, so we’re taking submissions! github.com/samplchallenges/S… #SAMPL8 #compchem
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20 Oct 2020
Reminder: New host-guest challenge up as part of SAMPL8! x.com/samplchallenges/status… #compchem
16 Oct 2020
Now up: Our next SAMPL8 host-guest challenge, on binding of five molecules to two Gibb deep cavity cavitands (one familiar, one new). Check it out and spread the word! github.com/samplchallenges/S…
Thanks @brucecgibb for data!
#CompChem #SAMPL
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16 Oct 2020
Now up: Our next SAMPL8 host-guest challenge, on binding of five molecules to two Gibb deep cavity cavitands (one familiar, one new). Check it out and spread the word! github.com/samplchallenges/S…
Thanks @brucecgibb for data!
#CompChem #SAMPL
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