3 Aug 2021
The first of two SAMPL7 logP special issues is out! link.springer.com/journal/10… #compchem #SAMPL #SAMPL7
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17 Jul 2021
Our paper describing the model building strategy that we used (#2 out of the ranked submissions) in the SAMPL7, logP challenge is now out (open access)!; link.springer.com/article/10…
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7 Jun 2021
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
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18 May 2021
This paper reports on participation in the SAMPL7 challenge calculating absolute free energies of the host–guest systems, where 2 guest molecules were probed against 9 hosts-cyclodextrin and its derivatives.
link.springer.com/article/10…
ALT Representative structures for R-rimantidine bound in its secondary orientation to the hosts MGLab 24 and MGLab 9 when simulated with GAFF 1.81 and CGenFF force fields
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26 Apr 2021
Evaluation of Log P, pKa and Log D Predictions from the SAMPL7 Blind Challenge. doi.org/10.26434/chemrxiv.14… #compchem
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22 Apr 2021
【コンペ情報】SAMPL8 logD/pKa 予測チャレンジ開始。８月〆切。
The progress of SAMPL7 protein-ligand challenge seems to have come to a halt due to COVID-19...
22 Apr 2021
New preprint out, on the SAMPL7 logP/pKa overview: chemrxiv.org/articles/prepri…
Note we’ve got the next logD/pKa challenge up online for SAMPL8 now as well! github.com/samplchallenges/s…
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22 Apr 2021
New preprint out, on the SAMPL7 logP/pKa overview: chemrxiv.org/articles/prepri…
Note we’ve got the next logD/pKa challenge up online for SAMPL8 now as well! github.com/samplchallenges/s…
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4 Jan 2021
NonEq alchemy results for host-guest #SAMPL7 challenges published on the JCAMD rdcu.be/cc1hI. Overall assessment on link.springer.com/article/10… @ENEAOfficial @samplchallenges
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2 Jan 2021
#Compchem Nice results from the Ponder group : AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge dx.doi.org/10.1007/s10822-02…
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19 Nov 2020
This was the same method we used to compete in the SAMPL7 log P challenge, which did very well! (1st, 3rd, 7th and 9th place!)
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7 Nov 2020
#compchem Good read by Jay W. Ponder and great AMOEBA results: AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge @Tinkertools link.springer.com/article/10…
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4 Nov 2020
#GCC2020mainz Yigitcan Eken from @Angela_K_Wilson group is presenting his results for the SAMPL7 challenge.
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15 Oct 2020
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5 Oct 2020
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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28 Sep 2020
We’ve just pushed back the SAMPL7 physical properties deadline to Oct. 8 due to issues with the pKa submission format/analysis. Please ensure you’re on our e-mail list if you want more updates: eepurl.com/dPj11j
#CompChem
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14 Sep 2020
Anyone interested in doing reference calculations (as a point of comparison) with common pKa prediction methods for our SAMPL7 pKa prediction challenge? Reach out if so! github.com/samplchallenges/S… #compchem
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10 Sep 2020
Want to try your hand? Currently we have SAMPL7 physical properties running, as well as a SAMPL8 host-guest challenge. #compchem
2 Sep 2020
Predicting physical properties (pKa, logP, permeability) and host-guest binding? We brought our submissions servers up for the SAMPL7 physical properties challenge, and the SAMPL8 CB8 challenge. github.com/samplchallenges/S… and github.com/samplchallenges/S… for details! #compchem
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SAMPL7 Challenge Overview: Assessing the Reliability of Polarizable and Non-Polarizable Methods for Host-Guest Binding Free Energy Calculations by David Mobley & co-workers
doi.org/10.26434/chemrxiv.12…
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