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Rose-STL-Lab / LIMO

generative model for drug discovery
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Docking Scores for ACAA1 and ESR1 #16

Closed mikelee-dev closed 11 months ago

mikelee-dev commented 11 months ago

Hi Peter,

Would you happen to have docking scores saved for these 2 receptors? I would like to retrain the property predictors for binding affinity without re-computing docking scores. Perhaps a csv file formatted like, (smiles, docking score)

Thanks!

PeterEckmann1 commented 11 months ago

Sure, here you go! This file contains scores for both ESR1 and ACAA1, for 10000 random molecules generated from the VAE: precomputed_affinities.csv

mikelee-dev commented 10 months ago

Thanks so much! I appreciate it.

Best, Michael

On Wed, Oct 18, 2023 at 8:21 AM PeterEckmann1 @.***> wrote:

Sure, here you go! This file contains scores for both ESR1 and ACAA1, for 10000 random molecules generated from the VAE: precomputed_affinities.csv https://github.com/Rose-STL-Lab/LIMO/files/12992447/precomputed_affinities.csv

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