Alternatives and similar repositories for 3DBiomolecules:

Users that are interested in 3DBiomolecules are comparing it to the libraries listed below

• 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…
  ☆52Updated last month
• CBDD / rDock
  rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…
  ☆54Updated 2 weeks ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated last month
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆45Updated this week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆44Updated last month
• DrugBud-Suite / CADD_Vault
  ☆43Updated last month
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆25Updated 11 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆56Updated 3 weeks ago
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆86Updated last week
• Xundrug / AA-Score-Tool
  a tool for protein-ligand binding affinity prediction
  ☆36Updated 2 years ago
• tiwarylab / alphafold2rave
  ☆69Updated 8 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆28Updated 3 weeks ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆28Updated last month
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆47Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• durrantlab / autogrow4
  AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…
  ☆41Updated this week
• PatWalters / TS
  Thompson Sampling
  ☆63Updated 2 months ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆46Updated 4 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆49Updated last year
• gfzhou / OpenVS
  Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"
  ☆48Updated 2 months ago
• sulfierry / free_energy_landscape
  The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…
  ☆21Updated 3 weeks ago
• Gervasiolab / OpenBPMD
  ☆55Updated last year
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆12Updated last month
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆30Updated 3 months ago
• forlilab / molscrub
  Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock
  ☆18Updated last month
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• karagol-taner / Molecular-Dynamics-on-AWS-and-Cloud-Computing
  Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services
  ☆16Updated 3 months ago
• ETHmodlab / dragonfly_gen
  De novo drug design with deep interactome learning
  ☆32Updated 9 months ago