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:
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆95Updated 2 weeks ago
- ☆32Updated 2 years ago
- ☆46Updated 5 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆70Updated 3 weeks ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆58Updated last year
- Diffusion model based protein-ligand flexible docking method☆110Updated 9 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, …☆62Updated 2 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation☆70Updated 2 weeks ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆43Updated last year
- A universal structure-directed lead optimization☆49Updated 5 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆67Updated 5 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆55Updated last month
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- ☆37Updated 5 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.