youqingxiaozhua / DeepTernaryLinks
☆31Updated last month
Alternatives and similar repositories for DeepTernary
Users that are interested in DeepTernary are comparing it to the libraries listed below
Sorting:
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆27Updated 5 months ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆28Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆38Updated 2 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated last year
- ☆37Updated 5 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- ☆32Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆43Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- ☆25Updated last year
- ☆27Updated 10 months ago
- ☆30Updated this week
- ☆58Updated last year
- ☆50Updated 3 months ago
- Conformational sampling for highly flexible proteins☆12Updated 7 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆52Updated 3 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆55Updated last month
- ☆27Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 5 months ago
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆27Updated 5 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆26Updated 2 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆50Updated last month
- A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature☆54Updated last month
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆19Updated 9 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- ☆35Updated 2 years ago
- ☆46Updated 5 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆35Updated 10 months ago