taneishi / DeepLBVSLinks
Ligand-based Virtual Screening using Deep Learning
☆16Updated 10 months ago
Alternatives and similar repositories for DeepLBVS
Users that are interested in DeepLBVS are comparing it to the libraries listed below
Sorting:
- ☆31Updated 7 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- ☆28Updated 3 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 5 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆53Updated 5 years ago
- ☆63Updated 6 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆66Updated 3 years ago
- ☆45Updated 3 years ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆44Updated 6 years ago
- Paratope Prediction using Deep Learning☆61Updated 2 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- ☆49Updated 8 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆36Updated 3 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 5 years ago
- Boosting Docking-Based Virtual Screening with Deep Learning☆32Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆28Updated 8 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 6 years ago
- Scripts for running lsc model on other datasets☆13Updated 6 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 5 years ago
- An experimental repo for experimenting with PyTorch models☆37Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Updated 4 years ago
- An up-to-date list of papers and code relating to progress in the burgeoning field of AI-Drug Discovery☆43Updated 3 months ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- ☆37Updated 4 years ago
- Derivation of structural alerts from bioactivity data sets☆31Updated 9 years ago