Brian-hongyan / 3D-MCTSView external linksLinks
3D-MCTS: A general structure-based molecule generation method with MCTS.
☆45Jun 26, 2024Updated 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:
- ☆12Jul 5, 2024Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆72Nov 23, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- 3D_Molecular_Generation☆106Nov 23, 2024Updated last year
- ☆39Jun 24, 2024Updated last year
- ☆11Oct 1, 2021Updated 4 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Aug 13, 2025Updated 6 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Nov 20, 2023Updated 2 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 8 months ago
- ☆54May 9, 2025Updated 9 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Jan 31, 2023Updated 3 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 10 months ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Apr 18, 2022Updated 3 years ago
- ☆40May 22, 2024Updated last year
- ☆17Sep 4, 2023Updated 2 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆71Feb 9, 2026Updated last week
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 7 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Dec 27, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆282Dec 23, 2025Updated last month
- ☆25Dec 6, 2025Updated 2 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆54Oct 7, 2025Updated 4 months ago
- ☆24Jul 5, 2023Updated 2 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- ☆132Aug 8, 2024Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆18Dec 22, 2024Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆64Jun 27, 2025Updated 7 months ago
- ☆62Sep 18, 2025Updated 4 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 8 months ago
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆128Jan 13, 2026Updated last month
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 4 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆87Jul 15, 2025Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 4, 2026Updated last week
- ☆57Mar 14, 2024Updated last year