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.
☆72Apr 14, 2026Updated last month
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☆119May 16, 2026Updated last week
- Thompson Sampling☆80May 7, 2025Updated last year
- 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 4 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 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☆495May 16, 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☆122May 16, 2026Updated last week
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated last month
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆171May 18, 2026Updated last week
- Uni-Dock: a GPU-accelerated molecular docking program☆295May 7, 2026Updated 2 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆55Apr 20, 2026Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆82Nov 18, 2025Updated 6 months ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆25Dec 24, 2025Updated 5 months ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 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…☆223Mar 4, 2026Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- Interface for AutoDock, molecule parameterization☆365Apr 24, 2026Updated last month
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- PDBFixer fixes problems in PDB files☆647Mar 10, 2026Updated 2 months ago
- ☆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☆166Oct 1, 2024Updated last year
- RF-Score-VS binary☆33Nov 18, 2018Updated 7 years ago
- Another Molecular String Representation☆10May 8, 2026Updated 2 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆118May 1, 2026Updated 3 weeks 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.
- ☆11Jan 21, 2019Updated 7 years ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆49Updated this week
- the simple alchemistry library☆239Jan 23, 2026Updated 4 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆53Apr 18, 2026Updated last month
- ☆23Jul 27, 2021Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago