Alternatives and similar repositories for Uni-GBSA

Users that are interested in Uni-GBSA are comparing it to the libraries listed below

• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆148Updated 3 weeks ago
• PKUGaoGroup / DSDP
  Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …
  ☆63Updated 3 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆88Updated 2 years ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆27Updated 2 weeks ago
• czodrowskilab / VSFlow
  ☆96Updated 7 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆123Updated 2 years ago
• carbonsilicon-ai / CarsiDock
  Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…
  ☆100Updated last month
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆76Updated last month
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆52Updated 3 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆128Updated this week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆66Updated last month
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆62Updated 5 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆65Updated 2 years ago
• katritchlab / V-SYNTHES
  ☆78Updated 3 years ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆54Updated last year
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆194Updated 2 years ago
• KexinZhangResearch / PhysDock
  Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction
  ☆77Updated last month
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆84Updated 2 months ago
• Valdes-Tresanco-MS / AutoDockTools_py3
  Python3 translation of AutoDockTools
  ☆127Updated last year
• ccsb-scripps / ADCP
  AutoDock CrankPep for peptide and disordered protein docking
  ☆51Updated 4 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆55Updated 4 months ago
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆39Updated 2 weeks ago
• biocheming / watvina
  implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
  ☆69Updated 6 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆108Updated 4 months ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆73Updated 6 months ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆114Updated 11 months ago
• schrojunzhang / KarmaDock
  ☆124Updated last year
• 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…
  ☆58Updated 5 months ago