rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.
☆68Apr 14, 2026Updated 2 weeks ago
Alternatives and similar repositories for rDock
Users that are interested in rDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆73Aug 23, 2022Updated 3 years ago
- The Chemical Data Processing Toolkit☆118Updated this week
- Thompson Sampling☆79May 7, 2025Updated 11 months ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 3 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 5 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆497Apr 27, 2026Updated last week
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Open source Java-based chemistry library☆119Updated this week
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated last week
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Uni-Dock: a GPU-accelerated molecular docking program☆294Apr 20, 2026Updated 2 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆171Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆54Apr 20, 2026Updated 2 weeks ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆81Nov 18, 2025Updated 5 months ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆222Mar 4, 2026Updated 2 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆25Dec 24, 2025Updated 4 months ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 2 months ago
- Interface for AutoDock, molecule parameterization☆361Apr 24, 2026Updated last week
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- PDBFixer fixes problems in PDB files☆643Mar 10, 2026Updated last month
- ☆10Oct 28, 2022Updated 3 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- The code for the QuickVina homepage.☆36Nov 7, 2022Updated 3 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆164Oct 1, 2024Updated last year
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- Another Molecular String Representation☆10Apr 21, 2026Updated last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆116Feb 9, 2026Updated 2 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆11Jan 21, 2019Updated 7 years ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆49Apr 21, 2026Updated last week
- the simple alchemistry library☆237Jan 23, 2026Updated 3 months ago
- 3D ligand-based pharmacophore modeling☆53Apr 18, 2026Updated 2 weeks ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- ☆23Jul 27, 2021Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago