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@Deep-Learning-aided-Drug-Designing Deep Learning aided Drug Discovery

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    8 repositories

    • mldl-md-dynamics

      Public
      A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
      53•0•0•0•Updated Jul 5, 2020Jul 5, 2020

    • onionnet

      Public
      A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction
      Python
      •
      GNU General Public License v3.0
      •44•0•0•0•Updated Jun 18, 2020Jun 18, 2020

    • scripts

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •83•0•0•0•Updated Jun 12, 2020Jun 12, 2020

    • DLSCORE

      Public
      DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
      Python
      •
      MIT License
      •19•0•0•0•Updated May 10, 2020May 10, 2020

    • FAST

      Public
      Fusion models for Atomic and molecular STructures (FAST)
      Python
      •
      MIT License
      •31•0•0•0•Updated May 5, 2020May 5, 2020

    • DeepDTA

      Public
      Python
      •108•0•0•0•Updated May 3, 2020May 3, 2020

    • DeepAffinity

      Public
      Protein-compound affinity prediction through unified RNN-CNN
      Python
      •
      GNU General Public License v3.0
      •30•0•0•0•Updated Apr 29, 2020Apr 29, 2020

    • CPI_prediction

      Public
      This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional neural network (CNN) for proteins.
      Python
      •
      Apache License 2.0
      •36•0•0•0•Updated Apr 4, 2019Apr 4, 2019