xuhuihuang / featuredock
FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
☆30Updated 6 months ago
Alternatives and similar repositories for featuredock:
Users that are interested in featuredock are comparing it to the libraries listed below
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆46Updated last week
- Fully automated high-throughput MD pipeline☆58Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆60Updated 3 months ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆16Updated 4 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated 3 weeks ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆29Updated 3 weeks ago
- ☆30Updated 3 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆41Updated 2 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 6 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆68Updated 9 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- ☆35Updated last year
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated 11 months ago
- ☆34Updated 3 weeks ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 4 months ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆15Updated 4 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆37Updated 2 weeks ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 6 months ago
- ☆32Updated 2 years ago
- ☆24Updated 5 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 3 weeks ago
- ☆22Updated 8 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆85Updated last month
- The official repository of Uni-pKa☆51Updated 2 weeks ago
- ☆31Updated last year
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆11Updated 7 months ago