Alternatives and similar repositories for DrugFlow

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

• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆88Updated 9 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆76Updated 3 weeks ago
• THGLab / LP-PDBBind
  ☆46Updated 3 weeks ago
• BioinfoMachineLearning / FlowDock
  A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)
  ☆97Updated 3 months ago
• shuyana / DiffusionProteinLigand
  ☆78Updated last year
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆74Updated 3 weeks ago
• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
  ☆45Updated 6 months ago
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆46Updated last month
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆65Updated 8 months ago
• Mingchenchen / AF3Score
  A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation
  ☆63Updated 2 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆190Updated last year
• wengong-jin / DSMBind
  ☆92Updated 9 months ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆108Updated 9 months ago
• iambic-therapeutics / np-bench
  A benchmark for 3D biomolecular structure prediction models
  ☆63Updated 2 months ago
• LPDI-EPFL / masif-neosurf
  MaSIF-neosurf: surface-based protein design for ternary complexes.
  ☆136Updated last month
• richardshuai / fampnn
  Sidechain conditioning and modeling for full-atom protein sequence design
  ☆114Updated last month
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆192Updated last week
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆61Updated 4 months ago
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆82Updated 6 months ago
• pinder-org / pinder
  PINDER: The Protein INteraction Dataset and Evaluation Resource
  ☆131Updated 8 months ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆53Updated last year
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆61Updated last year
• tiwarylab / alphafold2rave
  ☆68Updated last year
• schrojunzhang / KarmaDock
  ☆119Updated 11 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆65Updated 5 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆61Updated 2 years ago
• Mickdub / gvp
  ☆84Updated last year
• ETHmodlab / dragonfly_gen
  De novo drug design with deep interactome learning
  ☆36Updated last month
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆65Updated 4 months ago
• log-md / logmd
  ☆61Updated 3 months ago