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.
☆56Updated 4 months ago
Alternatives and similar repositories for rDock
Users that are interested in rDock are comparing it to the libraries listed below
Sorting:
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆58Updated this week
- ☆92Updated 4 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆140Updated 3 weeks ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 5 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 2 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆66Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆48Updated 2 months ago
- The public versio☆59Updated 2 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 8 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆100Updated this week
- Kinase-focused fragment library☆65Updated last week
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆65Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated last week
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆59Updated 3 weeks ago
- binding free energy estimator 2☆121Updated last month
- Thompson Sampling☆69Updated 2 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆33Updated last week
- ☆76Updated last year
- ☆68Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆28Updated 3 years ago