Dock organometallic compounds to proteins/DNA/biomolecules
☆20May 26, 2025Updated 9 months ago
Alternatives and similar repositories for MetalDock
Users that are interested in MetalDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- ☆20Dec 15, 2025Updated 3 months ago
- an integrated tool for molecular docking and virtual screening☆77Jun 19, 2025Updated 9 months ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆17Jun 25, 2024Updated last year
- ☆26Jul 23, 2024Updated last year
- ☆16Dec 2, 2025Updated 3 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 4 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆69Aug 1, 2022Updated 3 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Feb 9, 2026Updated last month
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Nov 13, 2023Updated 2 years ago
- ☆101Feb 24, 2025Updated last year
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆35Updated this week
- A fast sampling and analysis tool for biomolecules☆16Jan 20, 2025Updated last year
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆31Mar 14, 2026Updated last week
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated 11 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- xyz2mol for transition metal complexes.☆20Feb 6, 2026Updated last month
- ☆13Oct 9, 2024Updated last year
- OFFICIAL: AnteChamber PYthon Parser interfacE☆247Feb 18, 2026Updated last month
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆72Updated this week
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Yasara plugins for Gromacs users☆33Jan 8, 2024Updated 2 years ago
- ☆21Dec 11, 2024Updated last year
- Tutorial using PLANTS (Protein-Ligand ANTSystem)☆13Jul 27, 2024Updated last year
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆26Sep 2, 2025Updated 6 months ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 7 months ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated 2 years ago
- Alexandria Chemistry Toolkit☆16Mar 17, 2026Updated last week
- Public version for DistPepFold☆10Jul 17, 2025Updated 8 months ago
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆11Aug 28, 2023Updated 2 years ago
- A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…☆15Jan 1, 2025Updated last year
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 8 months ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated 8 months ago
- Machine learning accelerated docking screens☆69Jan 20, 2025Updated last year