Tools for molecular Docking
☆28Jul 24, 2025Updated 11 months ago
Alternatives and similar repositories for MolecularDocking
Users that are interested in MolecularDocking are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆41Jun 17, 2026Updated last month
- ☆14Jul 5, 2022Updated 4 years ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆98Feb 25, 2026Updated 4 months ago
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 8 months ago
- Machine learning accelerated docking screens☆70Jan 20, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Software for automated molecular dynamics simulation☆30Mar 5, 2026Updated 4 months ago
- Slides + Iframe = sliFrame☆56Apr 6, 2025Updated last year
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated 2 years ago
- 💊 Cutting-edge automation of computational drug discovery pipelines☆37Jun 14, 2026Updated last month
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years 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 2 years ago
- ☆13May 24, 2026Updated last month
- Ligand-Protein Interaction Mapping☆81Mar 31, 2026Updated 3 months ago
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆15Jan 21, 2026Updated 6 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆183Jul 8, 2026Updated last week
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆26Oct 18, 2025Updated 9 months ago
- Let LLM run your MDs.☆263Sep 18, 2025Updated 10 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- ☆18Sep 16, 2024Updated last year
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated 11 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆225Jul 14, 2026Updated last week
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- PocketMaster is a flexible and automated tool for analyzing, clustering, and visualizing protein binding sites. It allows you to quickly …☆19Feb 22, 2026Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- ☆23Dec 11, 2024Updated last year
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated last year
- ☆65Jul 25, 2025Updated 11 months ago
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated last month
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 2 months ago
- ☆14Jul 6, 2023Updated 3 years ago
- ☆47Jan 8, 2026Updated 6 months ago
- Alexandria Chemistry Toolkit☆17Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Software for automated molecular dynamics exploration☆116Updated this week
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 7 months ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆18Jun 25, 2024Updated 2 years ago
- ☆90Jul 19, 2023Updated 3 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆174May 22, 2026Updated last month
- ☆101Feb 24, 2025Updated last year