The SAMPL series of challenges focus on driving improvements to computational modeling. See https://xitter.cf/t.co/iqJmrDt4J4
Joined May 2019
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samplchallenges retweeted
I think my friends @samplchallenges might also be interested.
Very proud of the entire team who demonstrated the in vivo sequestering power of Pillar6MaxQ toward Methamphetamine and fentanyl! @adam_brockett @VBriken @MattRoesch_UMD AddThis | Home authors.elsevier.com/a/1gFp0…
samplchallenges retweeted
Our overview of the SAMPL8 host-guest challenge is out in JCAMD. #compchem #SAMPL @samplchallenges
doi.org/10.1007/s10822-022-0…
samplchallenges retweeted
Nonequilibrium RBFE between chemically distant compounds (different volume, small Tanimoto, different net charge) published on the JCTC pubs.acs.org/doi/10.1021/acs…. Testbed on SAMPL9 #compchem @samplchallenges @ENEAOfficial
samplchallenges retweeted
We have a new preprint out, giving our overview of the SAMPL8 host-guest binding challenge. chemrxiv.org/engage/chemrxiv… #compchem #SAMPL @samplchallenges
samplchallenges retweeted
Thermodynamics of pillararene·guest complexation: blinded dataset for the SAMPL9 challenge - now published in New Journal of Chemistry pubs.rsc.org/en/content/arti… #pillararene @samplchallenges
samplchallenges retweeted
And, while you’re at it, check out details on our 2022 joint GCC/EuroSAMPL workshop in May in Germany! samplchallenges.org/assets/i… and veranstaltungen.gdch.de/tms/…
#compchem
samplchallenges retweeted
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
samplchallenges retweeted
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
samplchallenges retweeted
The overview paper of the #SAMPL6 pKa Challenge is now available on bioRxiv! We report strategies to evaluate microscopic and macroscopic pKas in detail based on the most accurate interpretation of the experimental reference data. doi.org/10.1101/2020.10.15.3… @samplchallenges
samplchallenges retweeted
I'm hiring a software scientist to work on bringing online an automated component of the @samplchallenges — “submit your method” rather than “submit your predictions”. Please refer interested folks here! I’ll update this thread with a form to apply. #compchem
samplchallenges retweeted
Interested in presenting a poster at our SAMPL virtual workshop Nov. 4? Submit your abstract here! forms.gle/YkDsEXNPs4wdeUvBA
#compchem
Workshop details: veranstaltungen.gdch.de/tms/…
samplchallenges retweeted
I’m not sure this constitutes a great argument for participating in the @samplchallenges . On the other hand, maybe you can beat Phil’s experience…? #compchem
My favorite part of the #SAMPL competitions is knowing that despite all the fancy methods I utilize, my lowest effort/laziest submission will end up being better 🙃
samplchallenges retweeted
#gcc2020Mainz GDCh GCC meeting and SAMPL workshop. Note that the call for papers deadline is now September 13. Meeting details at veranstaltungen.gdch.de/tms/… SAMPL @davidlmobley
samplchallenges retweeted
#gcc2020Mainz GDCh GCC meeting and SAMPL workshop. Note that the call for papers deadline is August 31. Meeting details at veranstaltungen.gdch.de/tms/…
samplchallenges retweeted
Wow, just the name of the host looks amazing. Love it.😍
Looking forward to reading it!
samplchallenges retweeted
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge biorxiv.org/cgi/content/shor… #biorxiv_biophys
samplchallenges retweeted
Data collection for #SAMPL7 is finally wrapped up! Data heads off to @samplchallenges very soon, and will be used by the computational community to calibrate their code. @brucecgibb #compchem #thermo
samplchallenges retweeted
Turning, turning, turning.... the syringe needle keeps on turning. Home stretch for the #SAMPL7 data collection via ITC. Charged guests into charged cavitands for @samplchallenges
@brucecgibb
samplchallenges retweeted
The @drugdesigndata workshop (with @samplchallenges !) this week will be livestreamed. Day 1 (Aug 22): uchealth.zoom.us/j/798489444
Day 2 (Aug 23): uchealth.zoom.us/j/225134322
The full agenda is here drugdesigndata.org/about/d3r….
#compchem
samplchallenges retweeted
Tips needed: For the @samplchallenges we need to allow people to submit csv filse through some kind of web form and then automatically run a script (e.g. python) to confirm the csv can be processed correctly. Looking for simplest way to do this. Website is currently GitHub Pages.