Alternatives and similar repositories for rDock:

Users that are interested in rDock are comparing it to the libraries listed below

• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated last week
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆82Updated last year
• tiwarylab / alphafold2rave
  ☆69Updated 8 months ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆15Updated this week
• czodrowskilab / VSFlow
  ☆85Updated last month
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆38Updated 2 months ago
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆53Updated 2 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆56Updated last month
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆90Updated 3 weeks ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆47Updated last year
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆58Updated last year
• Gervasiolab / OpenBPMD
  ☆55Updated last year
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆32Updated 11 months ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆45Updated 4 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last month
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆78Updated 9 months ago
• Xundrug / AA-Score-Tool
  a tool for protein-ligand binding affinity prediction
  ☆36Updated 2 years ago
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆67Updated 2 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated 3 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆119Updated 3 weeks ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated 2 weeks ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆43Updated last month
• freesasa / freesasa-python
  FreeSASA Python Module
  ☆51Updated last year
• PKUGaoGroup / DSDP
  Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …
  ☆56Updated 4 months ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆36Updated 8 months ago
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆28Updated 2 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆50Updated 2 months ago