Alternatives and similar repositories for PharmacoNet

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

• MolecularAI / Lib-INVENT
  ☆64Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆63Updated 10 months ago
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆143Updated last week
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆129Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆69Updated 3 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆88Updated last week
• PatWalters / TS
  Thompson Sampling
  ☆79Updated 9 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆67Updated 3 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆111Updated 9 months ago
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆70Updated last week
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆49Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆82Updated 2 years ago
• ETHmodlab / dragonfly_gen
  De novo drug design with deep interactome learning
  ☆41Updated 7 months ago
• recursionpharma / synflownet-boltz
  ☆64Updated 7 months ago
• Wang-Lin-boop / GeminiMol
  Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…
  ☆66Updated 6 months ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆47Updated 2 years ago
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆65Updated last year
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆46Updated 2 weeks ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆91Updated 2 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆79Updated 2 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆45Updated last year
• oxpig / DEVELOP
  ☆57Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last week
• molecularinformatics / roshambo
  ☆92Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆105Updated last year
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years 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…
  ☆59Updated 9 months ago