Top Tweets for #SAMPL6
Hie everyone, check my new video about Computational Electrochemistry on @YouTube π #compchem @LatinXChem RT appreciated
#chemistry #chemtwitter #SAMPL6
https://t.co/cIt9Dy9Kqu
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
The Simulations Plus pKa prediction method is the ONLY method that appeared to be consistently well-performing in both the assessment for macroscopic and microscopic pKa prediction." Read up on the latest published review of #SAMPL6 Challenge results: https://t.co/xPeXiI4D0p
The overview paper of the #SAMPL6 pKa Challenge is now available on bioRxiv! We report strategies to evaluate microscopic and macroscopic pKas in detail based on the most accurate interpretation of the experimental reference data. https://t.co/Z4lTMS1V0K @samplchallenges
A remark on the efficiency of the double-system/single-box nonequilibrium approach in the #SAMPL6 SAMPLing challenge @CompBioPhys @matteo_aldeghi @VytasGapsys.
https://t.co/0xbNqLZrmi
(1/11) Our latest @samplchalenges paper is available! It presents an overview of the #SAMPL6 logP Challenge, reporting performance and lessons learned for computational predictions of octanol-water partition coefficients. https://t.co/S1I42jema1
I want to thank the @samplchallenges organisers for the SAMPL6 challenge that gave me the opportunity to participate in the competition, write a paper on it, and also experience the peer-review process. It has been a tremendous learning experience for me! #SAMPL6
Next on #ewdd is @andrrizzi from the @jchodera lab, speaking on the #SAMPL6 Sampling Challenge: Assessing reliability and efficiency of binding free energy calculations. Here's the latest research on free energy of binding by Andrea https://t.co/GXNf1hNk1V #DrugDesign
SAMPL challenges are a great way to test and show off the methods you work so hard on. We are now accepting logP predictions for #SAMPL6!
Now, #SAMPL6 logP Challenge is ready to accept submissions of blind computational logP predictions through D3R SAMPL webpage (https://t.co/LYZWbKzFel).
For more information: https://t.co/AnntomQBxQ
@jchodera @davidlmobley
Now, #SAMPL6 logP Challenge is ready to accept submissions of blind computational logP predictions through D3R SAMPL webpage (https://t.co/LYZWbKzFel).
For more information: https://t.co/AnntomQBxQ
@jchodera @davidlmobley
Our new paper "pKa measurements for the #SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments" discusses data collection, pKa measurement types, and how micro/macro pKas must be interpreted for evaluation of computational predictions. https://t.co/GPAQ35Fq0D
SAMPL6 Part II logP Challenge starts today! This blind logP challenge aims to evaluate octanol-water partition coefficient prediction of current computational methods. #SAMPL6 For details: https://t.co/yQsADop3a4 @davidlmobley @jchodera
New preprint on our blinded predictions of host/guest standard binding free energies for the SAMPL6 challenge. Well done Michail and @BosisioStefano ! https://t.co/xJLgB7EAMG #compchem #SAMPL6
So, the D3R/SAMPL talks are now up online! Please retweet to everyone interested -- it was a great meeting and now you can watch video of everything you missed (a new way of attending conferences?). #SAMPL6 #D3R2018 @julienmich80 https://t.co/2R2GSg6J2D
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