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    12 repositories

    • Feature-space-analysis

      Public
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Dec 17, 2024Dec 17, 2024

    • IFNg_models

      Public
      Python
      •1•0•0•0•Updated Oct 3, 2024Oct 3, 2024

    • macrocyc

      Public
      The visualisation for the manuscript "
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 4, 2023Jun 4, 2023

    • OffTargetKnimeNode

      Public
      This is s set of models from "Naga, D., Muster, W., Musvasva, E. et al. Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules. Cheminform 14, 27 (2022)" packed into a KNIME node
      Python
      •0•0•0•0•Updated Feb 23, 2023Feb 23, 2023

    • 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
      •
      MIT License
      •0•1•0•0•Updated Feb 15, 2023Feb 15, 2023

    • Retraining_Notebook

      Public
      Using Jupyter Notebooks for Re-training Machine Learning Models
      Jupyter Notebook
      •7•9•0•0•Updated Jul 24, 2022Jul 24, 2022

    • Off-target-P-ML

      Public
      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 AutoGluon
      R
      •7•8•0•0•Updated May 9, 2022May 9, 2022

    • sandbox

      Public
      The PharminfoVienna Sandbox is a tool combining data gathering and model building of classification models.
      Other
      •0•1•0•0•Updated Nov 29, 2021Nov 29, 2021

    • Mitochondrial-Toxicity

      Public
      Repository containing two data-sets as well as models and structural alerts for mitochondrial toxicity prediction
      Python
      •
      MIT License
      •2•5•0•0•Updated May 29, 2020May 29, 2020

    • Chemical-Structure-Standardisation

      Public
      This repository contains KNIME workflows used to standardise chemical structures
      Python
      •
      GNU General Public License v3.0
      •3•3•1•0•Updated Jan 31, 2020Jan 31, 2020

    • COVER-Conformational-Oversampling

      Public
      This repository contains data and scripts used for the paper COVER Conformational oversampling as data augmentation for molecules
      Python
      •5•5•0•0•Updated Oct 31, 2019Oct 31, 2019

    • deepHUNT

      Public
      Hunts toxic compounds
      Jupyter Notebook
      •2•0•0•0•Updated Jul 10, 2019Jul 10, 2019