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.
☆74Jul 1, 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…☆77Aug 23, 2022Updated 4 years ago
- The Chemical Data Processing Toolkit☆126Sep 11, 2026Updated last week
- Thompson Sampling☆82May 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☆198Sep 8, 2026Updated 2 weeks ago
- 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.
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 6 years 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…☆16Jan 21, 2026Updated 8 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆541Updated this week
- Open-source tool to generate 3D-ready small molecules for virtual screening☆86Nov 18, 2025Updated 10 months ago
- Open source Java-based chemistry library☆132Updated this week
- Set up relative free energy calculations using a common scaffold☆25Apr 21, 2026Updated 5 months ago
- ☆40Feb 20, 2026Updated 7 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated 2 years 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.
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆176Sep 7, 2026Updated 2 weeks ago
- Uni-Dock: a GPU-accelerated molecular docking program☆310Jul 20, 2026Updated 2 months ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- The Expanded Package for IET Solvation☆14Feb 6, 2025Updated last year
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆60Jul 5, 2026Updated 2 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆26Dec 24, 2025Updated 8 months 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.
- 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 6 months ago
- ANNalog package☆27Aug 27, 2026Updated 3 weeks ago
- Interface for AutoDock, molecule parameterization☆385Updated this week
- ☆11Oct 28, 2022Updated 3 years ago
- PDBFixer fixes problems in PDB files☆672Mar 10, 2026Updated 6 months ago
- The code for the QuickVina homepage.☆37Nov 7, 2022Updated 3 years ago
- RF-Score-VS binary☆33Nov 18, 2018Updated 7 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆129Jul 28, 2026Updated last month
- Another Molecular String Representation☆11Aug 20, 2026Updated last month
- 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.
- Yasara Plugin for QM calculations☆15Jul 26, 2026Updated last month
- 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
- the simple alchemistry library☆246Jun 1, 2026Updated 3 months ago
- 3D ligand-based pharmacophore modeling☆56Apr 18, 2026Updated 5 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆390Jul 31, 2026Updated last month