Alternatives and similar repositories for autogrow4

Users that are interested in autogrow4 are comparing it to the libraries listed below

• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆66Updated 5 months ago
• DrugBud-Suite / CADD_Vault
  ☆51Updated 3 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆69Updated 3 weeks ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last year
• MolecularAI / Lib-INVENT
  ☆57Updated 2 years 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.
  ☆50Updated 3 months ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆56Updated 2 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆24Updated last month
• Gervasiolab / OpenBPMD
  ☆65Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆17Updated 2 months ago
• PatWalters / TS
  Thompson Sampling
  ☆69Updated last month
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆58Updated 2 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆54Updated 3 weeks ago
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆44Updated 3 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆31Updated last week
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 11 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆86Updated last month
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆46Updated last month
• huhlim / alphafold-multistate
  ☆40Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated last year
• molecularinformatics / roshambo
  ☆80Updated 10 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆61Updated last week
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆49Updated last month
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆39Updated last year
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆49Updated last week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• czodrowskilab / VSFlow
  ☆91Updated 4 months ago