pengxingang / PocketXMolLinks
Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.
☆58Updated last month
Alternatives and similar repositories for PocketXMol
Users that are interested in PocketXMol are comparing it to the libraries listed below
Sorting:
- 3D_Molecular_Generation☆97Updated 8 months ago
- ☆65Updated last year
- ☆57Updated last year
- ☆102Updated 2 years ago
- ☆119Updated last year
- my own studied materials and scripts☆52Updated 3 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆93Updated 4 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆62Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆22Updated last year
- Diffusion model based protein-ligand flexible docking method☆108Updated 9 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆15Updated last year
- A universal structure-directed lead optimization☆44Updated 4 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆23Updated 2 months ago
- ☆37Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆34Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated last year
- ☆44Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated 8 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, …☆60Updated last month
- ☆76Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆55Updated 2 weeks ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆45Updated 2 years ago
- ☆92Updated 9 months ago
- ☆28Updated last year
- ☆46Updated 3 weeks ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation☆63Updated 2 months ago