miladrayka/HIV_inhibitor_prediction

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Updated over 3 years ago

miladrayka/HIV_inhibitor_prediction

miladrayka

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Using graph neural network (Graph isomorphism network) for HIV inhibitor prediction.

ET_Score

A scoring function based on Extra Trees algorithm for predicting ligand-protein binding affinity

GB_Score

A scoring function based on Gradient Boosting Trees algorithm for predicting ligand-protein binding affinity

Jupyter Notebook

addzyme

Additive Effects on Enzyme Activity Predictor

Jupyter Notebook

ENS_Score

ENS-Score is machine learning-based scoring function, which applies a probabilistic approach to estimate protein-ligand binding affinity.

Jupyter Notebook

protein_ligand_papers

An (almost) ultimate collection of protein-ligand machine learning based scoring function papers.

mol2parser

Mol2Parser is a tool for extracting information from mol2 files.

convolutional_neural_networks

Required files for repeating "Investigating the impact of convolutional neural networks through distance-weighted atomic contact features on binding affinity prediction" paper.

Jupyter Notebook