AndMastro / protein-ligand-GNNLinks
This repository contains the code for the work on protein-ligand interaction with GNNs and XAI
☆36Updated last year
Alternatives and similar repositories for protein-ligand-GNN
Users that are interested in protein-ligand-GNN are comparing it to the libraries listed below
Sorting:
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 4 months ago
- ☆80Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- my own studied materials and scripts☆56Updated last month
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆32Updated 3 years ago
- 3D_Molecular_Generation☆100Updated last year
- MGA☆44Updated 4 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated last year
- ☆49Updated 2 years ago
- ☆10Updated 2 years ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- ☆70Updated last year
- Effective drug-target interaction prediction with mutual interaction neural network☆33Updated 3 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆61Updated 2 years ago
- a multi-property optimization method.☆32Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆65Updated 2 years ago
- ☆40Updated 4 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated 2 years ago
- ☆129Updated last year
- ☆15Updated 4 years ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- ☆51Updated last year
- ☆56Updated last year
- ☆64Updated 3 years ago
- Evaluating Protein Binding Interfaces with Transformer Networks☆46Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆115Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆97Updated last week