MatthijsHak / MetalDockLinks
Dock organometallic compounds to proteins/DNA/biomolecules
☆16Updated last month
Alternatives and similar repositories for MetalDock
Users that are interested in MetalDock are comparing it to the libraries listed below
Sorting:
- The OpenMM Cookbook and Tutorials☆44Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- development repository for PyInteraph2☆22Updated 3 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆23Updated last week
- Molecular docking with Alchemical Interaction Grids☆29Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆32Updated 4 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated last week
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆17Updated 6 months ago
- Fully automated high-throughput MD pipeline☆61Updated last week
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 3 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated 2 weeks ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Open-source online virtual screening tools for large databases☆23Updated 11 months ago
- Scripts to do docking, single virtual screening, and etc.☆19Updated last year
- ☆21Updated 6 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Cloud-based Drug Binding Structure Prediction☆37Updated 3 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆25Updated 2 years ago
- ☆48Updated last month
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Contributed and additional nodes for maize☆14Updated 2 months ago
- ☆23Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year