benstaf / deepchem
Deep-learning models for Drug Discovery and Quantum Chemistry
☆16Updated 7 years ago
Alternatives and similar repositories for deepchem:
Users that are interested in deepchem are comparing it to the libraries listed below
- ☆31Updated 6 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated last year
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 5 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆62Updated 2 years ago
- Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.☆115Updated last year
- ☆38Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- Learning protein representation for rigid-body docking☆22Updated 5 years ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆27Updated 3 years ago
- ☆28Updated 2 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated last year
- A package for MD, Docking and Machine learning drug discovery pipeline☆42Updated 4 years ago
- ☆29Updated 4 years ago
- ☆37Updated 4 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- ☆16Updated 7 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆91Updated last year
- ☆25Updated last year
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- ☆26Updated last year
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆53Updated 4 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Predicting protein-ligand binding sites using deep convolutional neural network☆48Updated 4 months ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 4 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 4 years ago
- Source code for "A novel methodology on distributed representations of proteins using their interacting ligands"☆27Updated 4 years ago
- DeepCDA☆13Updated 4 years ago
- ☆36Updated 3 years ago