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PharminfoVienna

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  1. Retraining_Notebook Retraining_Notebook Public

    Using Jupyter Notebooks for Re-training Machine Learning Models

    Jupyter Notebook 9 7

  2. Off-target-P-ML Off-target-P-ML Public

    Forked from DohaNaga/Off-target-P-ML

    This repository contains the necessary scripts to derive off-target models through (1) A neural network framework based on Keras and Tensorflow (2)An autmomated machine learning framework based on …

    R 7 5

  3. COVER-Conformational-Oversampling COVER-Conformational-Oversampling Public

    This repository contains data and scripts used for the paper COVER Conformational oversampling as data augmentation for molecules

    Python 5 6

  4. Mitochondrial-Toxicity Mitochondrial-Toxicity Public

    Repository containing two data-sets as well as models and structural alerts for mitochondrial toxicity prediction

    Python 5 2

  5. Chemical-Structure-Standardisation Chemical-Structure-Standardisation Public

    This repository contains KNIME workflows used to standardise chemical structures

    Python 3 4

  6. cmpOffTargets cmpOffTargets Public

    The visualisation for the manuscript "Identifying Differences in the Performance of Machine Learning Models for off-Targets trained on publicly available and proprietary datasets"

    Jupyter Notebook 2

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