Sbolivar16 / MolecularDockingView external linksLinks
Tools for molecular Docking
☆27Jul 24, 2025Updated 6 months ago
Alternatives and similar repositories for MolecularDocking
Users that are interested in MolecularDocking are comparing it to the libraries listed below
Sorting:
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 3 months ago
- ☆14Jul 5, 2022Updated 3 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated 11 months ago
- ☆13Jun 23, 2025Updated 7 months ago
- ☆13Dec 5, 2024Updated last year
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 2 months ago
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated last year
- Plugin for folding sequences directly in PyMOL☆27Aug 5, 2025Updated 6 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 2 months ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆76Dec 21, 2025Updated last month
- ☆12Oct 9, 2024Updated last year
- Alexandria Chemistry Toolkit☆14Updated this week
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated 9 months ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆11Jul 26, 2024Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated 11 months ago
- ☆15Sep 5, 2025Updated 5 months ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆17Jun 25, 2024Updated last year
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 2 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆14Jan 25, 2024Updated 2 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated 10 months ago
- ☆16Aug 14, 2019Updated 6 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆20Oct 26, 2025Updated 3 months ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆23Oct 18, 2025Updated 3 months ago
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Jan 26, 2026Updated 2 weeks ago
- ☆18Sep 16, 2024Updated last year
- NGS duplicate marking☆19Apr 6, 2021Updated 4 years ago
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆309Oct 8, 2025Updated 4 months ago
- MCP server that enables language models to interact with RDKit through natural language☆30Feb 5, 2026Updated last week
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 2 months ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated 9 months ago
- A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 …☆32Dec 21, 2025Updated last month