@samplchallenges

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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We have a new logP challenge up, focusing on toluene-water logP prediction for 16 compounds. Check it out! github.com/samplchallenges/S… #compchem #SAMPLchallenges
An image of 16 diverse small molecules

ALT An image of 16 diverse small molecules

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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/s… #compchem
NanoLuc potential ligands

ALT NanoLuc potential ligands

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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/samplchallenges/S… for more details. #compchem #SAMPL
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We’ve got a new host-guest challenge up, with new beta-cyclodextrin derivatives from the @MichaelKGilson lab! github.com/samplchallenges/S… #compchem Happy Thanksgiving!
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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
A snapshot of logD data for SAMPL8-5

ALT A snapshot of logD data for SAMPL8-5

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We just posted details of the next host-guest binding challenge, this time on WP6 from the @LyleIsaacsUMD lab. RT’s appreciated! #compchem #SAMPL #SAMPL9 github.com/samplchallenges/S…
The host and guests

ALT The host and guests

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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
The solute-solvent combinations for logD predictions

ALT The solute-solvent combinations for logD predictions

The SAMPL8 molecules

ALT The SAMPL8 molecules

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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
A view of the SAMPL8 molecules

ALT A view of the SAMPL8 molecules

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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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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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We are excited to announce a new SAMPL7 challenge focusing on pKa, partitioning, and permeability, due Sept. 30. github.com/samplchallenges/S… Please spread the word! Sign up for our e-mail list if you want news on this challenge: mailchi.mp/272a7816e925/samp… #compchem
A 2D drawing of the compounds considered

ALT A 2D drawing of the compounds considered

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