#SAMPL8 - Twitter Hashtag

over 4 years ago

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. https://t.co/TeeP10kpCu @samplchallenges

_Mehtap_Isik_'s tweet photo. 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. https://t.co/TeeP10kpCu @samplchallenges https://t.co/qdIBm6CnCs

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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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samplchallenges @samplchallenges

over 5 years ago

We’re starting to prototype infrastructure for challenges where people submit containerized methods (e.g. for LogP predictions) rather than predictions. Anyone interested in helping us test this out, e.g. with the SAMPL8 logP challenge coming? #compchem #logP #SAMPL8

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samplchallenges @samplchallenges

over 5 years ago

Our submission server for our GDCC SAMPL8 host-guest challenge is now up, so we’re taking submissions! https://t.co/LDE8zQY35B #SAMPL8 #compchem

samplchallenges's tweet photo. Our submission server for our GDCC SAMPL8 host-guest challenge is now up, so we’re taking submissions! https://t.co/LDE8zQY35B #SAMPL8 #compchem https://t.co/T5z1RIicA1

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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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