Alternatives and similar repositories for gr-predictor:

Users that are interested in gr-predictor are comparing it to the libraries listed below

• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆12Updated last year
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆12Updated 5 years ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆25Updated last year
• agrybauskas / rotag
  A collection of tools that generate and analyse side-chain rotamer libraries
  ☆10Updated this week
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆13Updated 3 years ago
• CCPBioSim / CCP5_Simulation_of_BioMolecules
  ☆12Updated 5 months ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆17Updated last week
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 2 years ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 2 years ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆20Updated 2 years ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆16Updated this week
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• CompBiochBiophLab / sbm-openmm
  Python library to run structure based model (SBM) simulations using the OpenMM toolkit
  ☆21Updated 2 years ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆11Updated 10 months ago
• durrantlab / subpex
  SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…
  ☆15Updated 7 months ago
• Degiacomi-Lab / biobox
  a toolbox for the manipulation, modelling and analysis of molecular structures
  ☆24Updated 2 months ago
• MiaoLab20 / pyreweighting
  ☆27Updated last year
• djmaity / md-davis
  MD DaVis: A python package to analyze molecular dynamics trajectories of proteins
  ☆14Updated 3 weeks ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• genki-kudo / Pocket-to-Concavity
  Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres
  ☆14Updated 3 months ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• accsc / GAsol
  Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
  ☆11Updated 7 years ago
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• delemottelab / allosteric-pathways
  Building and analyzing residue interaction networks with cofactors (includes tutorial).
  ☆17Updated 3 years ago
• LucyJimenez / MDanalysis_Workshop
  Workshop - Analysis of Molecular Dynamics Simulation Using Python
  ☆17Updated 4 years ago
• LongxingCao / pymol_scripts
  bakerlab pymol scripts
  ☆9Updated 4 years ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆20Updated 2 years ago
• dkoes / GNINA-1.0
  Paper for release
  ☆11Updated 3 years ago