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Title: GitHub - samplchallenges/SAMPL7: Challenge details, inputs, and results for the SAMPL7 series of challenges

Open Graph Title: GitHub - samplchallenges/SAMPL7: Challenge details, inputs, and results for the SAMPL7 series of challenges

X Title: GitHub - samplchallenges/SAMPL7: Challenge details, inputs, and results for the SAMPL7 series of challenges

Description: Challenge details, inputs, and results for the SAMPL7 series of challenges - samplchallenges/SAMPL7

Open Graph Description: Challenge details, inputs, and results for the SAMPL7 series of challenges - samplchallenges/SAMPL7

X Description: Challenge details, inputs, and results for the SAMPL7 series of challenges - samplchallenges/SAMPL7

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README.mdhttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/README.md
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MIT licensehttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7
CC-BY-4.0 licensehttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#the-sampl7-blind-prediction-challenges-for-computational-chemistry
https://zenodo.org/badge/latestdoi/184310568
SAMPL websitehttps://samplchallenges.github.io
herehttps://zenodo.org/communities/sampl/?page=1&size=20
SAMPL7 e-mail listhttp://eepurl.com/gpBBun
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#acknowledging-and-citing-sampl
https://zenodo.org/badge/latestdoi/184310568
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#sampl7-special-issues
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#whats-here
Challenge Overviewhttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#challenge-overview
DOI 10.1039/C9NJ05336Khttps://dx.doi.org/10.1039/C9NJ05336K
host-guest challenge descriptionhttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/host_guest_description.md
host_guest_description.mdhttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/host_guest_description.md
Host-guest participation instructionshttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/host_guest_instructions.md
now availablehttp://sampl-submission.us-west-1.elasticbeanstalk.com/submit/
PHIP2 stage 1-3 challengeshttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/protein_ligand/README.md
PHIP2 challenge stage 1-3 submission instructionshttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/protein_ligand_instructions.md
Details of the SAMPL7 physical property challengehttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/physical_property
SAMPL7 pKa submissionhttp://sampl-submit.us-west-1.elasticbeanstalk.com/submit/SAMPL7-pKa
SAMPL7 logP/permeability submissionhttp://sampl-submit.us-west-1.elasticbeanstalk.com/submit/SAMPL7-physprop
`physical_property/experimental_data'https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/physical_property/experimental_data
SAMPL7 physical property analysishttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/physical_property
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#whats-coming
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#disclaimers
e-mail listhttp://eepurl.com/gpBBun
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#changes-and-data-set-versions
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#release-versions
10.5281/zenodo.3346023https://dx.doi.org/10.5281/zenodo.3346023
10.5281/zenodo.3432298https://dx.doi.org/10.5281/zenodo.3432298
10.5281/zenodo.3459975https://dx.doi.org/10.5281/zenodo.3459975
host-guest submission systemhttp://sampl-submission.us-west-1.elasticbeanstalk.com/submit/
10.5281/zenodo.3462865https://dx.doi.org/10.5281/zenodo.3462865
PR 42https://github.com/MobleyLab/SAMPL7/pull/42
10.5281/zenodo.3555601https://dx.doi.org/10.5281/zenodo.3555601
10.5281/zenodo.3975152https://dx.doi.org/10.5281/zenodo.3975152
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10.5281/zenodo.4706021https://dx.doi.org/10.5281/zenodo.4706021
10.5281/zenodo.5637494https://dx.doi.org/10.5281/zenodo.5637494
Ballatore lab corrigendumhttps://doi.org/10.1016/j.ejmech.2021.113894
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#changes-not-in-a-release
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#challenge-overview
SAMPL8 host-guest challenge is commencinghttps://github.com/samplchallenges/SAMPL8
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#physical-property-challenge-on-pka-partitioning-and-permeability
The Ballatore group at UCSDhttps://pharmacy.ucsd.edu/faculty/ballatore
see pKa instructionshttps://github.com/samplchallenges/SAMPL7/blob/master/physical_property/pKa/pKa_challenge_instructions.md
Gunner et al.https://link.springer.com/content/pdf/10.1007/s10822-020-00280-7.pdf
PAMPA permeabilityhttps://pubs.acs.org/doi/10.1021/jm060230%2B
herehttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/physical_property
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#phip2-binding-prediction
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#gibb-deep-cavity-cavitand-gdcc-binding-of-guests
https://github.com/MobleyLab/benchmarksetshttps://github.com/MobleyLab/benchmarksets
README on this challengehttps://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/blob/master/host_guest/GDCC_and_guests/README.md
https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#modified-acyclic-cucurbituril-trimertrip-binding-of-guests
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https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7#the-cyclodextrin-derivatives-challenge
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SAMPL Zenodo communityhttps://zenodo.org/communities/sampl?page=1&size=20
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samplchallenges.github.iohttps://samplchallenges.github.io
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Version 1.1: Update logP analysis; release PHIP2 analysis Latest Nov 2, 2021 https://patch-diff.githubusercontent.com/samplchallenges/SAMPL7/releases/tag/1.1
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