CSBG-LSU / BionoiNetLinks
Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.
☆20Updated 4 years ago
Alternatives and similar repositories for BionoiNet
Users that are interested in BionoiNet are comparing it to the libraries listed below
Sorting:
- ☆31Updated 7 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22Updated 3 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 4 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 7 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆23Updated 2 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆37Updated 4 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- Code associated with "Biophysical prediction of protein-peptide interactions and signaling networks using machine learning."☆70Updated last year
- ☆17Updated 4 years ago
- Learning with uncertainty for biological discovery and design☆34Updated 2 years ago
- PDNET: A fully open-source framework for deep learning protein real-valued distances☆36Updated 4 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 6 years ago
- Protein-ligand binding sites prediction toolkits☆21Updated 6 years ago
- Computes a molecular graph for protein structures.☆58Updated 2 weeks ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆22Updated 7 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- ☆14Updated 3 years ago
- A DDG benchmark capture containing the benchmark dataset and benchmarked protocol captures.☆17Updated 9 years ago
- Machine Learning Designs Non-Hemolytic Antimicrobial Peptides☆35Updated 4 years ago
- PCA and normal mode analysis of proteins☆18Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆27Updated 6 months ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 5 years ago
- ☆30Updated 5 months ago