Alternatives and similar repositories for PocketVina

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

• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆141Updated this week
• bunzela / AIzymes
  ☆65Updated 2 months ago
• KexinZhangResearch / PhysDock
  Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction
  ☆84Updated 3 months ago
• mabr3112 / riff_diff_protflow
  ProtFlow Implementation of the RiffDiff pipeline to design enzymes from theozymes.
  ☆68Updated last month
• cddlab / boltz_ext
  ☆15Updated last month
• pablo-arantes / ermsfkit
  ☆45Updated 2 months ago
• gfzhou / OpenVS
  Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"
  ☆64Updated last year
• schwallergroup / DynaMate
  ☆48Updated last week
• hongliangduan / HighFold
  ☆38Updated last year
• graeter-group / backflip
  Fast protein backbone flexibility prediction model
  ☆34Updated 2 weeks ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆66Updated 2 months ago
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆65Updated 9 months ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆45Updated last month
• ETHmodlab / dragonfly_gen
  De novo drug design with deep interactome learning
  ☆41Updated 7 months ago
• huhlim / alphafold-multistate
  ☆42Updated last year
• MolecularAI / PepINVENT
  ☆58Updated 10 months ago
• iriziotis / Uniprot-PDB-mapper
  Quick mapping of Uniprot sequences to PDB structures
  ☆36Updated 9 months ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆54Updated 2 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated last week
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆37Updated 10 months ago
• ohuelab / boltzina
  Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2
  ☆76Updated last month
• meilerlab / HyperMPNN
  HyperMPNN ‒ A general strategy to design thermostable proteins learned from hyperthermophiles
  ☆69Updated 6 months ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆49Updated 3 months 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 6 months ago
• sokrypton / af2bind
  ☆54Updated last month
• Ryan-Hu-Hu-Hu / GRACE
  GRACE: Generative Renaissance in Artificial Computational Enzyme Design
  ☆19Updated last year
• ELELAB / RosettaDDGPrediction
  ☆84Updated last month
• regeneron-mpds / propermab
  ☆43Updated 9 months ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆116Updated last year
• carbonsilicon-ai / CarsiDock
  Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…
  ☆107Updated 5 months ago