MatthijsHak / MetalDockLinks
Dock organometallic compounds to proteins/DNA/biomolecules
☆16Updated last week
Alternatives and similar repositories for MetalDock
Users that are interested in MetalDock are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆53Updated 2 years ago
- The OpenMM Cookbook and Tutorials☆43Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 2 weeks ago
- development repository for PyInteraph2☆22Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated 2 weeks ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 2 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆44Updated 4 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated last week
- Machine learning accelerated docking screens☆53Updated 4 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆22Updated this week
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- ☆25Updated 5 months ago
- ☆16Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆17Updated 6 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆45Updated 3 weeks ago
- ☆23Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago