plainerman / DiffDock-PocketLinks
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
☆32Updated last year
Alternatives and similar repositories for DiffDock-Pocket
Users that are interested in DiffDock-Pocket are comparing it to the libraries listed below
Sorting:
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆26Updated 4 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆76Updated 3 weeks ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- A universal structure-directed lead optimization☆44Updated 4 months ago
- ☆36Updated 4 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆50Updated 2 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 9 months ago
- ☆40Updated 2 years ago
- ☆56Updated 2 years ago
- ☆50Updated 2 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- ☆32Updated 2 years ago
- ☆27Updated 2 years ago
- ☆55Updated last year
- ☆26Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 4 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last month
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 4 months ago
- ☆43Updated 4 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 6 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆74Updated 3 weeks ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆45Updated 2 years ago
- ☆19Updated 3 years ago
- ☆57Updated last year