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:
- ☆61Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆41Updated 9 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 5 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 6 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆123Updated 3 weeks ago
- ☆70Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature☆63Updated this week
- 3D_Molecular_Generation☆103Updated last year
- A universal structure-directed lead optimization☆63Updated 9 months ago
- ☆31Updated 4 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- ☆48Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆104Updated 4 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated 2 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆56Updated last year
- ☆28Updated 3 years ago
- ☆14Updated 3 weeks ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆67Updated 2 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆31Updated last year
- ☆41Updated last month
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- ☆56Updated 9 months ago
- ☆27Updated last year