Alternatives and similar repositories for GMXAnalysis

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

• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆21Updated 3 months ago
• quantaosun / FEP-Minus
  Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…
  ☆24Updated last year
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 9 months ago
• genki-kudo / Pocket-to-Concavity
  Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres
  ☆16Updated last year
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆16Updated last year
• HITS-MBM / conan
  Analysis of contacts in molecular dynamics trajectories
  ☆45Updated 6 years ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 7 months ago
• ld139 / ApoDock_public
  Code for ApoDock
  ☆21Updated 9 months ago
• harry-maan / gmx_qk
  ☆21Updated last year
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆28Updated 3 years ago
• AspirinCode / protein-science
  A collection of useful tutorials for Protein Science
  ☆18Updated 10 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆46Updated 2 months ago
• JieDuTQS / PPDOCK
  ☆22Updated 9 months ago
• Wang-Lin-boop / PPI-Miner
  A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design
  ☆19Updated 11 months ago
• haddocking / fcc
  Fraction of Common Contacts Clustering Algorithm for Protein Structures
  ☆27Updated 4 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆34Updated 2 years ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆14Updated 4 years ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆13Updated 10 months ago
• BioComputingUP / ring-pymol
  This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua
  ☆30Updated 4 months ago
• HPCLab-933 / Vina-CUDA
  Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics
  ☆43Updated 6 months ago
• liedllab / surface_analyses
  Scores for Hydrophobicity and Charges based on SASAs
  ☆40Updated 7 months ago
• HuiLiuCode / MDBuilder
  model builder for molecular dynamics simulations
  ☆16Updated 2 years ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆22Updated last year
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• bigginlab / WaterDock_pymol
  pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)
  ☆11Updated last year
• zhenglz / OnionNet-SFCT
  Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
  ☆29Updated last year
• Vfold-RNA / RLDOCK
  ☆32Updated last year
• ELELAB / PDBminer
  scripts to find PBD structures for cancer driver proteins
  ☆31Updated last month
• Furman-Lab / PatchMAN
  ☆27Updated last month
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆23Updated 3 weeks ago