oxpig / DEVELOP
☆56Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for DEVELOP
- ☆55Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- ☆48Updated 10 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆37Updated 9 months ago
- The graph-convolutional neural network for pka prediction☆63Updated 9 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 8 months ago
- ☆25Updated 4 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆38Updated this week
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆21Updated 10 months ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- ☆18Updated last year
- ☆44Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆48Updated 4 years ago
- ☆24Updated 2 years ago
- ☆15Updated last year
- Thompson Sampling☆52Updated last month
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- ☆24Updated 7 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆52Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆31Updated 2 years ago
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- An open library to work with pharmacophores.☆37Updated last year
- ☆32Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆39Updated 4 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆45Updated this week
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆23Updated 3 months ago
- ☆35Updated last year
- ☆18Updated last year
- ☆71Updated last year