Shen-Lab / BAL
Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking
☆13Updated 3 years ago
Alternatives and similar repositories for BAL:
Users that are interested in BAL are comparing it to the libraries listed below
- ☆10Updated last year
- some tools for working with protein (PDB) files in tensorflow☆11Updated 5 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 5 years ago
- Datasets for P2Rank project. https://github.com/rdk/p2rank☆18Updated 3 months ago
- PCA and normal mode analysis of proteins☆17Updated 9 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated 2 months ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 6 years ago
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆37Updated 3 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 3 years ago
- A DDG benchmark capture containing the benchmark dataset and benchmarked protocol captures.☆17Updated 9 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Updated 3 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆16Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction☆13Updated 8 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 4 years ago
- dMaSIF implementation for google colab☆30Updated last year
- ☆29Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆39Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Code used in the manuscript for De Novo Design of Bioactive Protein Switches☆16Updated 5 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 2 years ago
- An experimental package for deep learning for molecular docking☆20Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- MMTSB Tool Set☆31Updated 3 months ago