Alternatives and similar repositories for dock-prep:

Users that are interested in dock-prep are comparing it to the libraries listed below

• DrugBud-Suite / CADD_Vault
  ☆47Updated last month
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 3 weeks ago
• Gervasiolab / OpenBPMD
  ☆57Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆69Updated last month
• 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…
  ☆53Updated 3 months ago
• 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…
  ☆29Updated last year
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆62Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆66Updated 3 weeks 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…
  ☆20Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆61Updated 3 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.
  ☆48Updated last month
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated last week
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆113Updated last week
• 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…
  ☆53Updated 2 weeks ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• molecularinformatics / roshambo
  ☆78Updated 8 months ago
• MolSSI-Education / iqb-2025
  ☆13Updated this week
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆69Updated 3 weeks ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 9 months ago
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆13Updated 2 weeks ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 3 months ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated last month
• sc8668 / GenScore
  ☆34Updated 11 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated last year
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 7 months ago
• Hsuchein / AutoFEP_For_GMX
  ☆17Updated last year