MatthewMasters / EDM-DockLinks
☆32Updated 2 years ago
Alternatives and similar repositories for EDM-Dock
Users that are interested in EDM-Dock are comparing it to the libraries listed below
Sorting:
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆43Updated 5 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 7 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated 2 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- ☆52Updated 6 months ago
- ☆60Updated last year
- ☆40Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆29Updated last year
- ☆31Updated 2 months ago
- ☆56Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 11 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆59Updated last week
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 10 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Updated last year
- ☆53Updated 8 months ago
- Fragment-based Molecular Expansion☆25Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 4 months ago
- ☆25Updated last year
- ☆17Updated 3 years ago
- few-shot compound activity regression☆13Updated last year
- ☆58Updated 2 years ago
- ☆28Updated 3 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year