Alternatives and similar repositories for AutoDockTools_py3

Users that are interested in AutoDockTools_py3 are comparing it to the libraries listed below

• OptiMaL-PSE-Lab / DeepDock
  Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…
  ☆180Updated 3 years ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆110Updated 9 months ago
• bytedance / Protenix-Dock
  An accurate and trainable end-to-end protein-ligand docking framework
  ☆104Updated 5 months ago
• schrojunzhang / KarmaDock
  ☆122Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆122Updated 2 years ago
• LPDI-EPFL / masif-neosurf
  MaSIF-neosurf: surface-based protein design for ternary complexes.
  ☆141Updated last week
• DeltaGroupNJUPT / Vina-GPU-2.0
  Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.
  ☆108Updated last year
• 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, …
  ☆62Updated 2 months ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆113Updated 9 months ago
• Wang-Lin-boop / CADD-Scripts
  Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta
  ☆79Updated 4 months ago
• CAODH / SurfDock
  SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction
  ☆205Updated last month
• carbonsilicon-ai / CarsiDock
  Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…
  ☆95Updated 2 weeks ago
• patrickbryant1 / Umol
  Protein-ligand structure prediction
  ☆226Updated 3 weeks ago
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆120Updated last year
• Kortemme-Lab / flex_ddG_tutorial
  ☆123Updated 3 years ago
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆173Updated 4 months ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆201Updated 10 months ago
• luwei0917 / DynamicBind
  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
  ☆263Updated last year
• hefeda / design_tools
  A compilation of deep learning methods for protein design
  ☆97Updated 2 years ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆191Updated last year
• HWaymentSteele / AF_Cluster
  Predict multiple protein conformations using sequence clustering and AlphaFold2.
  ☆159Updated last month
• Mickdub / gvp
  ☆84Updated last year
• CharlesHahn / DuIvyTools
  A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
  ☆81Updated last year
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆151Updated 5 months ago
• katritchlab / V-SYNTHES
  ☆76Updated 3 years ago
• pengxingang / PocketXMol
  Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.
  ☆71Updated this week
• oxpig / DeLinker
  ☆128Updated 2 years ago
• CAODH / EquiScore
  ☆77Updated last year
• LPDI-EPFL / masif_seed
  Masif seed paper repository
  ☆157Updated 2 years ago
• LBM-EPFL / PeSTo
  Geometric deep learning method to predict protein binding interfaces from a protein structure.
  ☆142Updated last year