taneishi / DeepLBVS
Ligand-based Virtual Screening using Deep Learning
☆16Updated last month
Alternatives and similar repositories for DeepLBVS:
Users that are interested in DeepLBVS are comparing it to the libraries listed below
- ☆31Updated 6 years ago
- ☆28Updated 2 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- ☆37Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- Scripts for running lsc model on other datasets☆13Updated 5 years ago
- Boosting Docking-Based Virtual Screening with Deep Learning☆32Updated 5 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year
- ☆46Updated 2 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6☆32Updated 3 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆30Updated 2 years ago
- ☆38Updated 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
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- ☆71Updated 2 years ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 4 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆79Updated 4 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated 2 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 3 years ago
- ☆37Updated 4 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- Molecular vectorization and batch generation☆52Updated 4 years ago