CBDD / rDockLinks
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.
☆61Updated 7 months ago
Alternatives and similar repositories for rDock
Users that are interested in rDock are comparing it to the libraries listed below
Sorting:
- Open-source tool to generate 3D-ready small molecules for virtual screening☆67Updated 2 months ago
- Fully automated high-throughput MD pipeline☆80Updated last month
- Simple protein-ligand complex simulation with OpenMM☆90Updated 2 years ago
- ☆96Updated 7 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated 4 months ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆85Updated 3 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 5 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- The public versio☆67Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- 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…☆68Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆73Updated 9 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated 5 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆55Updated 5 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 2 weeks ago
- ☆67Updated 2 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆148Updated last month
- Open-source online virtual screening tools for large databases☆30Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆29Updated this week
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- ☆69Updated last year
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆48Updated 2 months ago