songleee / LS-MolGenLinks
A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation
☆38Updated 4 months ago
Alternatives and similar repositories for LS-MolGen
Users that are interested in LS-MolGen are comparing it to the libraries listed below
Sorting:
- ☆28Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆17Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- ☆19Updated 3 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆27Updated 2 months ago
- ☆58Updated last year
- ☆69Updated last year
- MGA☆44Updated 4 years ago
- ☆46Updated last year
- ☆39Updated 6 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆58Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- ☆55Updated last year
- Code used in paper for G-loop mining.☆18Updated 7 months ago
- ☆42Updated 3 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆33Updated 3 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- ☆20Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆63Updated last year
- ☆45Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated last week
- ☆28Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆57Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆58Updated 5 months ago