xichengeva / DeepGlycanSiteLinks
☆39Updated last year
Alternatives and similar repositories for DeepGlycanSite
Users that are interested in DeepGlycanSite are comparing it to the libraries listed below
Sorting:
- Diffusion model based protein-ligand flexible docking method☆116Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆108Updated 5 months ago
- ☆131Updated last year
- A universal structure-directed lead optimization☆65Updated 10 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 6 months ago
- ☆74Updated 2 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated 3 months ago
- ☆27Updated last year
- ☆60Updated 2 years ago
- 3D_Molecular_Generation☆104Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆104Updated 3 weeks ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 7 months ago
- ☆82Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Evaluating Protein Binding Interfaces with Transformer Networks☆47Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated 2 years ago
- ☆112Updated 2 years ago
- ☆43Updated 6 months ago
- ☆61Updated 6 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆35Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆51Updated 3 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆28Updated 8 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆141Updated last week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 7 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆163Updated last month
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆68Updated 2 months ago
- Token-Mol 1.0：tokenized drug design with large language model☆61Updated last month
- ☆112Updated 6 months ago