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Wildcard scoring function beaten by rDock!

Esben Jannik Bjerrum/ October 1, 2016

Inspired by the success reported in my last blog post [Link] about the open source docking program rDock [http://rdock.sourceforge.net], I decided to investigate the docking accuracy performance

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  1. esbenbjerrum on A deep Tox21 neural network with RDKit and KerasJanuary 22, 2025

    Yes, it's a single-task network. For a multi-task network, you would need to increase the number of output-neurons to fit…

  2. Elon on A deep Tox21 neural network with RDKit and KerasJanuary 20, 2025

    If I understand correctly, it seems you have used a single-label approach 'SR-MMP' instead of a multi layer approach using…

  3. esbenbjerrum on Generating Unusual Molecules with Genetic AlgorithmsNovember 24, 2024

    Yes, of course that is possible;-) I wrote a follow-up blogpost using molecular log-likelihood estimation to accomplish just that Generating…

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