Alternatives and similar repositories for GMXAnalysis

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

• ld139 / ApoDock_public
  Code for ApoDock
  ☆20Updated 2 months ago
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• 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…
  ☆21Updated 10 months ago
• HuiLiuCode / MDBuilder
  model builder for molecular dynamics simulations
  ☆13Updated 2 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 2 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated 3 weeks ago
• harry-maan / gmx_qk
  ☆21Updated 5 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 8 months ago
• MiaoLab20 / pyreweighting
  ☆28Updated last year
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 3 years ago
• ELELAB / PDBminer
  scripts to find PBD structures for cancer driver proteins
  ☆31Updated 3 months ago
• AspirinCode / protein-science
  A collection of useful tutorials for Protein Science
  ☆18Updated 9 years ago
• quantaosun / Pymol_Script
  A python script for PyMol to make protein-ligand interaction images.
  ☆11Updated 2 months ago
• HPCLab-933 / Vina-CUDA
  Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics
  ☆27Updated 2 weeks ago
• concept-lab / SiteFerret
  Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest
  ☆12Updated 2 years ago
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆18Updated last year
• JieDuTQS / PPDOCK
  ☆18Updated last month
• RuijinHospitalRCMSB / gmx_RRCS
  The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.
  ☆16Updated last month
• HITS-MBM / conan
  Analysis of contacts in molecular dynamics trajectories
  ☆42Updated 5 years ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 2 weeks ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆15Updated last year
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 5 years ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆15Updated last year
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆19Updated 10 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆33Updated 2 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• tubiana / screening_protocol
  Screening protocol with AUTODOCK-GPU
  ☆11Updated 2 years ago
• tiantz17 / CARA
  Benchmarking compound activity prediction for real-world drug discovery applications
  ☆12Updated last year