Zhang-Runze / PackDockLinks
PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
☆55Updated 3 months ago
Alternatives and similar repositories for PackDock
Users that are interested in PackDock are comparing it to the libraries listed below
Sorting:
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- ☆61Updated 2 weeks ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆87Updated 4 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 weeks ago
- ☆54Updated 9 months ago
- ☆37Updated 2 years ago
- ☆32Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 2 weeks ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆65Updated last year
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆143Updated last week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 3 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- Fully automated high-throughput MD pipeline☆88Updated last week
- ☆82Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Updated 10 months ago
- ☆46Updated 2 months ago
- ☆41Updated 10 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆78Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Updated 2 years ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆17Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆47Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- A universal structure-directed lead optimization☆70Updated last week
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆69Updated 2 months ago
- ☆42Updated last year
- Code used in paper for G-loop mining.☆20Updated 11 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last week
- Lightweight induced fit docking☆21Updated 2 years ago