Brian-hongyan / 3D-MCTSLinks
3D-MCTS: A general structure-based molecule generation method with MCTS.
☆44Updated last year
Alternatives and similar repositories for 3D-MCTS
Users that are interested in 3D-MCTS are comparing it to the libraries listed below
Sorting:
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆17Updated 3 years ago
- 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
- ☆58Updated 2 years ago
- ☆32Updated 2 years ago
- ☆56Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- ☆60Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated 2 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 7 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated last week
- ☆40Updated 7 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 6 months ago
- ☆27Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆25Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆63Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆81Updated 4 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆65Updated last year
- ☆42Updated 3 years ago
- ☆19Updated 3 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆43Updated 5 months ago
- ☆31Updated 2 months ago
- ☆39Updated last year
- 3D_Molecular_Generation☆101Updated 11 months ago
- ☆39Updated 2 years ago
- ☆24Updated 2 years ago
- ☆52Updated 6 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆59Updated last week
- ☆14Updated 3 years ago