26 Sep 2023
Just published in @PCCP
Energy-Entropy Multiscale Cell Correlation (EE-MCC) Method To Predict Toluene-Water logP Values of Drug Molecules in the @SAMPL9 Physical Properties Challenge. @samplchallenges
#compchem #EE_MCC
doi.org/10.1039/D3CP03076H
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21 Mar 2023
Nonequilibrium fast-growth (NE-FG) blind prediction for LogP toluene/water partition coefficients published on the JCP aip.scitation.org/doi/10.106… #compchem @samplchallenges @ENEAOfficial
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5 Mar 2023
Happy to share preprint of our experimental studies for SAMPL9 @samplchallenges: 15 ITC NMR datasets for 3 beta-CD variants x 5 phenothiazine drugs. Destined for SAMPL9 issue of PCCP!
doi.org/10.5281/zenodo.76991…
Thanks to great coauthors @bandrade82 and Ashley Chen!
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17 Feb 2023
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21 Dec 2022
LogP (toluene-water) SAMPL9 prediction using Fast Growth nonequilibrium alchemy on #CRESCO6 tinyurl.com/mwxz5x5e #compchem @samplchallenges @ENEAOfficial
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29 Nov 2022
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
ALT An image of 16 diverse small molecules
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26 Nov 2022
I'll tweet again after the holiday weekend, but I just posted details of the new @samplchallenges logP challenge, running through late January. github.com/samplchallenges/S…
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19 Oct 2022
Our overview of the SAMPL8 host-guest challenge is out in JCAMD. #compchem #SAMPL @samplchallenges
doi.org/10.1007/s10822-022-0…
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13 Jul 2022
Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations? mdpi.com/1420-3049/27/14/442… on APA molecule with solvent-modulated E/Z competition
#compchem @MDPIOpenAccess @samplchallenges @UTICT.ENEA.IT @Schrodinger
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17 Jun 2022
Please define your solution conditions or else any value is correct.
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17 Jun 2022
We’re excited about this new binding prediction challenge. Please help spread the word! #SAMPLchallenges #compchem
17 Jun 2022
We’re running a new binding challenge, involving predicting which compounds (out of about 45K) bind to a particular protein target: github.com/samplchallenges/S…
Stage 2 will involve predicting IC50 values, and we will revisit the same target again later.
RTs appreciated!
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4 Jun 2022
Jay Ponder rounding out the #tinkermeeting with a discussion of @samplchallenges. “I’m going to go last because I’m going to say some things that may cause some of you to not speak to me for a while” 😂
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1 Jun 2022
Nonequilibrium RBFE between chemically distant compounds (different volume, small Tanimoto, different net charge) published on the JCTC pubs.acs.org/doi/10.1021/acs…. Testbed on SAMPL9 #compchem @samplchallenges @ENEAOfficial
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27 Apr 2022
Our paper on the #SAMPL9 challenge within an analysis of ranked submissions is finally out on the JCP.
aip.scitation.org/doi/10.106…
#compchem @samplchallenges @ENEAOfficial
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12 Apr 2022
We have a new preprint out, giving our overview of the SAMPL8 host-guest binding challenge. chemrxiv.org/engage/chemrxiv… #compchem #SAMPL @samplchallenges
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9 Apr 2022
I'm looking forward to this, and will be there representing @samplchallenges ! Come join us.
7 Apr 2022
17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop. May 8 -12, 2022 in Garmisch-Partenkirchen, Germany
veranstaltungen.gdch.de/tms/…
The 40th anniversary of the GDCh CIC division will also be celebrated. The conference language is English.
Recommended!
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22 Feb 2022
#chemrxiv NonEq-RBFE for #SAMPL9 chemrxiv.org/engage/chemrxiv…. NE-RBFE bypasses limitations of the #FEP-based #RBFE, such as slowly relaxing water, sampling issues on intermediate l, no scaffold hopping. #compchem @drugdesigndata @samplchallenges.
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