tiejundong / FlexPoseLinks
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
☆54Updated last year
Alternatives and similar repositories for FlexPose
Users that are interested in FlexPose are comparing it to the libraries listed below
Sorting:
- ☆42Updated last year
- ☆53Updated 7 months ago
- ☆32Updated 2 years ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆66Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated 2 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆40Updated 7 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated last month
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆117Updated last week
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆101Updated 3 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆16Updated last year
- ☆34Updated last year
- ☆36Updated 2 years ago
- ☆79Updated last year
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 7 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 8 months ago
- ☆60Updated 3 weeks ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- ☆60Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆49Updated last month
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆67Updated 2 weeks ago
- Diffusion model based protein-ligand flexible docking method☆114Updated last year
- A universal structure-directed lead optimization☆60Updated 7 months ago
- ☆70Updated last year
- 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
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆30Updated 3 years ago
- ☆31Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆43Updated 5 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆63Updated 4 months ago