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 2 months 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…☆74Aug 23, 2022Updated 3 years ago
- The Chemical Data Processing Toolkit☆123Jun 25, 2026Updated last week
- Thompson Sampling☆81May 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☆193Jun 13, 2026Updated 3 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- 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☆508Jun 21, 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☆125Updated this week
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated 2 months ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Jun 17, 2026Updated 2 weeks ago
- 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☆174May 22, 2026Updated last month
- Uni-Dock: a GPU-accelerated molecular docking program☆301Jun 22, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆57Apr 20, 2026Updated 2 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆85Nov 18, 2025Updated 7 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 6 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☆167Feb 17, 2026Updated 4 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆225Mar 4, 2026Updated 4 months ago
- Interface for AutoDock, molecule parameterization☆374Updated this 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☆659Mar 10, 2026Updated 3 months ago
- ☆11Oct 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
- RF-Score-VS binary☆33Nov 18, 2018Updated 7 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆168Oct 1, 2024Updated last year
- Another Molecular String Representation☆10Jun 23, 2026Updated last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆123May 1, 2026Updated 2 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆51Jun 25, 2026Updated last week
- the simple alchemistry library☆241Jun 1, 2026Updated last month
- 3D ligand-based pharmacophore modeling☆55Apr 18, 2026Updated 2 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- ☆24Jul 27, 2021Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 months ago