Alternatives and similar repositories for FlexAID

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

• ldomic / lintools
  Python script that creates 2D protein-ligand interaction images
  ☆14Updated 7 years ago
• dkoes / GNINA-1.0
  Paper for release
  ☆11Updated 4 years ago
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆12Updated 5 years ago
• djmaity / md-davis
  MD DaVis: A python package to analyze molecular dynamics trajectories of proteins
  ☆16Updated 8 months ago
• accsc / GAsol
  Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
  ☆12Updated 7 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• wiederm / pkasolver-data
  Data repository for pkasolver
  ☆13Updated 3 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 4 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 8 years ago
• Degiacomi-Lab / JabberDock
  protein docking using a density-based descriptor for atoms charge and dynamics
  ☆14Updated 2 years ago
• moldyn / Clustering
  Robust and stable clustering of molecular dynamics simulation trajectories.
  ☆18Updated 3 years ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• fimrie / DEVELOP
  ☆14Updated 3 years ago
• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• iwatobipen / vs_vina
  ☆13Updated 4 years ago
• RUBi-ZA / MODE-TASK
  PCA and normal mode analysis of proteins
  ☆18Updated last year
• michal-brylinski / efindsite
  Ligand binding site prediction and virtual screening
  ☆12Updated 7 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 6 months ago
• docking-org / pydock3
  Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
  ☆14Updated last month
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆16Updated last year
• CompBiochBiophLab / sbm-openmm
  Python library to run structure based model (SBM) simulations using the OpenMM toolkit
  ☆23Updated 3 years ago
• YoshidomeGroup-Hydration / gr-predictor
  ☆15Updated last month
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• smog-server / OpenSMOG
  OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
  ☆12Updated last week
• 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
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆18Updated last month
• biotite-dev / molmarbles
  A bridge between Biotite and OpenMM
  ☆15Updated 7 months ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago