#SAMPL7 - Twitter Hashtag

samplchallenges @samplchallenges

almost 5 years ago

The first of two SAMPL7 logP special issues is out! https://t.co/IiyfhOWwlm #compchem #SAMPL #SAMPL7

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Piero Procacci @procacci61

about 5 years ago

Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on #SAMPL6, #SAMPL7 and #SAMPL8 @samplchallenges #compchem https://t.co/ChcRV3wt9g. Supp Info and s/w available at https://t.co/v2HEYW8iNJ

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Piero Procacci @procacci61

over 5 years ago

NonEq alchemy results for host-guest #SAMPL7 challenges published on the JCAMD https://t.co/Q2MLR5EmIX. Overall assessment on https://t.co/ONXKfjUE4r @ENEAOfficial @samplchallenges

procacci61's tweet photo. NonEq alchemy results for host-guest #SAMPL7 challenges published on the JCAMD https://t.co/Q2MLR5EmIX. Overall assessment on https://t.co/ONXKfjUE4r @ENEAOfficial @samplchallenges https://t.co/s3RtD2EoXt

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Piero Procacci @procacci61

almost 6 years ago

A quick analysis of MD-based submissions in LogP #SAMPL7 @samplchallenges @ENEAOfficial #CRESCO6

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Basak (she/her) @basakkf

almost 6 years ago

Dear #SAMPL7 challengers, I have a question about submission, it does not accept my csv file due to UTF8 code failure. Could you please help me out? Any suggestions? @samplchallenges #compchem #SAMPL

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samplchallenges @samplchallenges

almost 6 years ago

For anyone participating in our SAMPL7 challenge who is NOT on our e-mail list or watching our GitHub repo, please note that we pushed out two important updates, yesterday and today, so please view our changelog for details. #compchem #SAMPL7 #SAMPL

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Jacobs Jordan @JacobsHJordan

over 6 years ago

Great job Paolo @doogiehauserjr and the rest of the @GibbGroupLab. Proximal charge effects on guest binding to a non-polar pocket - now published in @ChemicalScience #SAMPL #SAMPL7 https://t.co/BWL0H7Fojp

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Piero Procacci @procacci61

over 6 years ago

CATASTROPHE in GDCC for FSDAM! Tragedy was expected: submission not to be ranked 😏. g4 with OA up by 3 kcal with gaff2/tip3 in #SAMPL6 and still up in #SAMPL7 by 3 kcal with gaff2/opc. Precious lessons learned on FF, though. Thanks to the organizers. See you on #SAMPL8

procacci61's tweet photo. CATASTROPHE in GDCC for FSDAM! Tragedy was expected: submission not to be ranked 😏. g4 with OA up by 3 kcal with gaff2/tip3 in #SAMPL6 and still up in #SAMPL7 by 3 kcal with gaff2/opc. Precious lessons learned on FF, though. Thanks to the organizers. See you on #SAMPL8 https://t.co/jOnXnoxY4b

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Piero Procacci @procacci61

over 6 years ago

#SAMPL7 prediction set for BCD derivatives using fast switching nonequilibrium double annihilation (FSDAM). Overall correlation and MUE again decent. Predictions for R-rimantadine guest and t-4-methylcyclohexanol are black and red squares, resp.

procacci61's tweet photo. #SAMPL7 prediction set for BCD derivatives using fast switching nonequilibrium double annihilation (FSDAM). Overall correlation and MUE again decent. Predictions for R-rimantadine guest and t-4-methylcyclohexanol are black and red squares, resp. https://t.co/V1YMPfcANF

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samplchallenges @samplchallenges

over 6 years ago

Inputs for for the fragment screening portion of our SAMPL7 protein-ligand challenge are now up online, along with additional details! Please RT and check out https://t.co/S406wkAYoC #compchem #SAMPL7 #SAMPL

samplchallenges's tweet photo. Inputs for for the fragment screening portion of our SAMPL7 protein-ligand challenge are now up online, along with additional details! Please RT and check out https://t.co/S406wkAYoC #compchem #SAMPL7 #SAMPL https://t.co/Ceftb1WjDB

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The Gibb Group @GibbGroupLab

over 6 years ago

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

GibbGroupLab's tweet photo. 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 https://t.co/nJQjYt8hSM

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Piero Procacci @procacci61

over 6 years ago

#SAMPL7 prediction set for Isaacs Clips using fast swicthing nonequilibrium double annihilation (FSDAM). Results are decent except for two clear outliers, g18 and g10, probably for two opposite reasons due to the AM1/BCC fixed charges (g18 underpolarized and g10 overpolarized)

procacci61's tweet photo. #SAMPL7 prediction set for Isaacs Clips using fast swicthing
nonequilibrium double annihilation (FSDAM). Results are decent except
for two clear outliers, g18 and g10, probably for two opposite reasons
due to the AM1/BCC fixed charges (g18 underpolarized and g10
overpolarized) https://t.co/jDz3NVkV74

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The Gibb Group @GibbGroupLab

almost 7 years ago

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

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samplchallenges @samplchallenges

almost 7 years ago

Well, here we go! Our first #SAMPL7 host-guest challenge deadline is Oct. 1, just next week! Submission formats are up on GitHub (https://t.co/T0u2awG2n3) and our submission system is live at https://t.co/RkLkmKmRbh #compchem

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The Gibb Group @GibbGroupLab

almost 7 years ago

Precious compound for #SAMPL7 is ready for analysis! Paolo and Nick are cranking out thermodynamic data for @samplchallenges that could possibly make computational chemists do double takes! @brucecgibb @TulaneChem #realtimechem

GibbGroupLab's tweet photo. Precious compound for #SAMPL7 is ready for analysis! Paolo and Nick are cranking out thermodynamic data for @samplchallenges that could possibly make computational chemists do double takes! @brucecgibb @TulaneChem #realtimechem https://t.co/8jnc2giffF

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Mehtap Işık Bennett @_Mehtap_Isik_

almost 7 years ago

If you are interested in testing your methods with SAMPL7 host-guest affinity prediction challenge, you can find more information here: https://t.co/Bu7o0LSltp #SAMPL #SAMPL7

samplchallenges @samplchallenges

almost 7 years ago

Final details of our SAMPL7 host-guest binding challenges are now up on GitHub, along with our complete set of inputs! #compchem #SAMPL #SAMPL7 . We have three different host categories, including some new cyclodextrin derivatives! Please RT.

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samplchallenges @samplchallenges

almost 7 years ago

Final details of our SAMPL7 host-guest binding challenges are now up on GitHub, along with our complete set of inputs! #compchem #SAMPL #SAMPL7 . We have three different host categories, including some new cyclodextrin derivatives! Please RT.

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Zoe Cournia @zoecournia

about 7 years ago

D Mobley @davidlmobley up next I guess we 'll have to do the live tweeting now since he is speaking #alchemy2019. He introduces the #SAMPL challenges to test yiur methods. #SAMPL7 coming up soon! LogD later this summer

zoecournia's tweet photo. D Mobley @davidlmobley up next I guess we 'll have to do the live tweeting now since he is speaking #alchemy2019. He introduces the #SAMPL challenges to test yiur methods. #SAMPL7 coming up soon! LogD later this summer https://t.co/9DsJUKnf3p

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