dangjaya / drugAILinks
☆11Updated last year
Alternatives and similar repositories for drugAI
Users that are interested in drugAI are comparing it to the libraries listed below
Sorting:
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- ☆51Updated last year
- ☆40Updated 7 months ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year
- ☆70Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 4 months ago
- ☆28Updated 3 years ago
- 3D_Molecular_Generation☆100Updated last year
- ☆60Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆91Updated 3 weeks ago
- A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature☆61Updated 4 months ago
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆40Updated last week
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆58Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆43Updated 5 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 4 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated 2 weeks ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆118Updated this week
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆57Updated 4 months ago
- ☆38Updated 4 months ago
- Token-Mol 1.0：tokenized drug design with large language model☆57Updated last month
- ☆27Updated last year
- ☆109Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆63Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆31Updated 2 months ago
- ☆28Updated 2 years ago