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coleygroup / molpal

active learning for accelerated high-throughput virtual screening
MIT License
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[QUESTION]: Are docking scores for 2.1 million member HTS Collection (“Enamine HTS”) against 4UNN PBB available? #42

Closed JSLJ23 closed 2 years ago

JSLJ23 commented 2 years ago

What are you trying to do? Requesting for some data from MolPal publication.

Hi Molpal developers,

I was wondering if from your paper, are the docking scores for the 2.1 million member HTS Collection (“Enamine HTS”) docked with Autodock Vina against 4UNN PBB available? I was hoping to try and reproduce the results in an adaptation of this active learning apporach and it would be really helpful if these were available to compute the metrics that Figures 1, 2 & 3 displayed in the MolPal paper.

Thank you.

Best regards, Joshua Soon

davidegraff commented 2 years ago

they're available here

JSLJ23 commented 2 years ago

Ok thank you very much! A couple of quick questions, I noticed that some of the scores are 0 and -0? May I know why this is the case from Autodock-Vina? Should these scores be treated any differently when doing the evaluation (like not considering them)?

davidegraff commented 1 year ago

Those are just due to the way in which the log files from ADV were generated and then parsed to build the lookup table. However, it's just an artifact and won't affect the evaluation (see below)

>>> float("0.0") == float("-0.0")
True