InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions
☆33Aug 9, 2021Updated 4 years ago
Alternatives and similar repositories for IGN
Users that are interested in IGN are comparing it to the libraries listed below
Sorting:
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Jun 21, 2023Updated 2 years ago
- A program analyzing 3D protein structures from PDB to generate 2D binding motifs☆15Jul 18, 2021Updated 4 years ago
- ☆28Aug 20, 2022Updated 3 years ago
- PIGNet source code☆55Feb 13, 2022Updated 4 years ago
- Real time monitoring and visualization of Amber MD simulations☆16Feb 6, 2020Updated 6 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆16Jan 5, 2021Updated 5 years ago
- ☆17Sep 14, 2022Updated 3 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated last week
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆22Nov 6, 2024Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- dMaSIF implementation for google colab☆36Mar 24, 2023Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- ☆37Mar 21, 2021Updated 4 years ago
- Predicting protein-ligand binding sites using deep convolutional neural network☆51Sep 23, 2024Updated last year
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆24Jul 28, 2024Updated last year
- ☆13Sep 14, 2021Updated 4 years ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆255Sep 22, 2023Updated 2 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- Implementation of the Kdeep Paper☆21Feb 18, 2021Updated 5 years ago
- Biobb_amber is a BioBB category for AMBER MD package.☆14Dec 22, 2025Updated 2 months ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆39Dec 28, 2021Updated 4 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Open-source protein-based pharmacophore modeling software☆36Feb 15, 2025Updated last year
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆186Feb 7, 2022Updated 4 years ago
- ☆14Nov 20, 2024Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 2 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Jan 22, 2024Updated 2 years ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 5 months ago
- Implementation for SuperWater☆39Jan 9, 2026Updated last month
- An official implementation of Protein Representation Learning via Knowledge Enhanced Primary Structure Reasoning☆28Jul 14, 2023Updated 2 years ago
- ☆113Apr 17, 2023Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆104Oct 6, 2020Updated 5 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆537Feb 19, 2025Updated last year