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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 1 year ago

mikelee-dev commented 1 year 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 1 year 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 1 year 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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