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:
- ☆32Updated 2 years ago
- ☆56Updated 8 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆103Updated 4 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated 2 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆73Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 2 weeks ago
- ☆41Updated 8 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated 2 months ago
- A universal structure-directed lead optimization☆63Updated 8 months ago
- ☆37Updated 2 years ago
- ☆61Updated 2 years ago
- ☆36Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated 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, …☆63Updated 5 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆45Updated 6 months ago
- ☆52Updated 7 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆16Updated last year
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 8 months ago
- ☆79Updated last year
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆122Updated last week
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 8 months ago
- ☆27Updated last year
- ☆70Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 7 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 5 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago