taneishi / DeepLBVS
Ligand-based Virtual Screening using Deep Learning
☆16Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for DeepLBVS
- ☆31Updated 6 years ago
- ☆27Updated 2 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆40Updated 6 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year
- ☆17Updated 4 years ago
- ☆45Updated 2 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 4 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 6 years ago
- ☆36Updated 3 years ago
- Derivation of structural alerts from bioactivity data sets☆29Updated 8 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆61Updated 2 years ago
- ☆37Updated 4 years ago
- ☆35Updated 3 years ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆30Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆67Updated 3 years ago
- ☆67Updated 2 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated last year
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆35Updated 2 years ago
- Scripts for running lsc model on other datasets☆13Updated 5 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆38Updated last year
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆34Updated 4 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 2 years ago
- Boosting Docking-Based Virtual Screening with Deep Learning☆31Updated 4 years ago
- Protein quality assessment using Graph Convolutional Networks☆28Updated 2 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆20Updated 3 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 5 years ago
- Learning protein representation for rigid-body docking☆22Updated 5 years ago
- Generative RNN for molecule de novo design☆17Updated 2 years ago