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  1. HAC-Net HAC-Net Public

    HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction

    Jupyter Notebook 51 7

  2. ChemSpaceAL ChemSpaceAL Public

    ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation

    Jupyter Notebook 15 1

  3. T-ALPHA T-ALPHA Public

    T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-learning for protein-specific alignment

    Jupyter Notebook 12 2

  4. CardioGenAI CardioGenAI Public

    CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability

    Python 4 4

  5. molecular_dynamics_analyses molecular_dynamics_analyses Public

    This repository contains the code to perform RMSD, RMSF, and PCA to study protein dynamics

    Python 2 1

  6. eigenvector_centrality eigenvector_centrality Public

    This repository contains python code to perform the eigenvector centrality method for characterizing information transfer in proteins

    Python