hoon-ock / AgentDLinks
llm agent for drug discovery
☆22Updated 6 months ago
Alternatives and similar repositories for AgentD
Users that are interested in AgentD are comparing it to the libraries listed below
Sorting:
- A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature☆70Updated last month
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- ☆55Updated last year
- ☆60Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 6 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆41Updated 10 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆75Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆40Updated 8 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆55Updated 3 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 7 months ago
- ☆57Updated last year
- ☆17Updated 3 years ago
- ☆63Updated 3 months ago
- ☆82Updated 2 years ago
- ☆113Updated 2 years ago
- ☆64Updated 2 years ago
- ☆17Updated last week
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- a multi-property optimization method.☆32Updated last year
- Token-Mol 1.0:tokenized drug design with large language model☆62Updated 2 months ago
- my own studied materials and scripts☆59Updated 2 weeks ago
- ☆37Updated 3 years ago
- A universal structure-directed lead optimization☆70Updated last week
- Code used in paper for G-loop mining.☆20Updated 11 months ago
- ☆28Updated 3 years ago