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insamplchallenges/SAMPL7 (press backspace or delete to remove)

Hi authors of the SAMPL challenges, I chanced across this database serendipitously as I am looking for datasets that have co-crystal PDB structures along with corresponding binding affinity assay values. ...
  • linminhtoo
  • 3
  • Opened 
    on Nov 18, 2022
  • #140

I wonder whether the unit of logPapp is log cm/s or log10e-6 cm/s? Would you please specify it?
  • unsterbliche
  • 1
  • Opened 
    on Sep 10, 2020
  • #115

Hello, We would like to share our poses, but the submission system for stage3 seems to accept a .txt file only. Is there any other way? The tar.gz file I would like to upload is here: https://software.acellera.com/news/PHIP2_submission_final.tar.gz ...
  • alejandrovr
  • 2
  • Opened 
    on Jan 13, 2020
  • #94

Hi, I realized that in Stage3 input data, there are two pdbs for F95. I guess its a typo. Best regards, Alejandro
  • alejandrovr
  • 1
  • Opened 
    on Jan 3, 2020
  • #92

I got up a preliminary first pass on the host-guest analysis, but one major thing I need to do next is to get up an analysis of the non-ranked submissions as well.
  • davidlmobley
  • 1
  • Opened 
    on Dec 24, 2019
  • #91

I believe F179 and F501 (especially F501) have unspecified steroecenters which are important. How were these tested (as a racemic mix, or pure)? And which stereoisomer should people be predicting binding ...
  • davidlmobley
  • 2
  • Opened 
    on Dec 6, 2019
  • #77

Hello, I was wondering if the prediction has to be made by site or globably. That is, will we be asked to predict binders and not binders for S1, for S2, ... or just binders and not binders for the whole ...
  • alejandrovr
  • 6
  • Opened 
    on Nov 11, 2019
  • #60

The current SMILES for structure F62 CC(=O)N1C[C@H]2CC[C@H]1C=3C=CC=CC23 produces a highly strained and geometrically impossible 3D structure, due to in and out of plain configurations at bridgehead atoms ...
  • iorga
  • 2
  • Opened 
    on Nov 8, 2019
  • #59

Line 620 of fragments_sceeened.csv isn t valid csv/SMILES format. On mobile, sorry for the poor formatting.
  • ncfirth
  • 3
  • Opened 
    on Nov 1, 2019
  • #56

We may want to migrate this repo to https://github.com/samplchallenges so that all the data can easily be found together. GitHub will leave a link in place to automatically redirect from https://github.com/mobleylab/sampl6 ...
  • jchodera
  • 1
  • Opened 
    on Sep 29, 2019
  • #46
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