tiejundong / FlexPose
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
☆51Updated last year
Alternatives and similar repositories for FlexPose:
Users that are interested in FlexPose are comparing it to the libraries listed below
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆32Updated last year
- ☆56Updated last year
- ☆32Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆78Updated 7 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆39Updated 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, …☆56Updated 4 months ago
- ☆34Updated 11 months ago
- Diffusion model based protein-ligand flexible docking method☆101Updated 4 months ago
- ☆38Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 5 months ago
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆27Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 8 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆98Updated this week
- ☆93Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆19Updated 3 months ago
- ☆31Updated last year
- Structure-based self-supervised learning enables ultrafast prediction of stability changes upon mutations☆50Updated last month
- scripts to find PBD structures for cancer driver proteins☆31Updated 3 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 months ago
- ☆23Updated 10 months ago
- ☆31Updated 11 months ago
- ☆68Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated last month
- ☆31Updated 11 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆64Updated last month
- Official repository of GENzyme☆42Updated 3 months ago