Alternatives and similar repositories for LP-PDBBind:

Users that are interested in LP-PDBBind are comparing it to the libraries listed below

• MatthewMasters / EDM-Dock
  ☆32Updated last year
• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
  ☆47Updated last month
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆51Updated last year
• HaotianZhangAI4Science / ResGen
  3D_Molecular_Generation
  ☆85Updated 3 months ago
• ComputArtCMCG / PLANET
  ☆54Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆48Updated last month
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆64Updated 3 weeks ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆59Updated 2 months ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆78Updated 4 months ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆39Updated last year
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆99Updated 4 months ago
• oxpig / DEVELOP
  ☆56Updated 11 months ago
• huhlim / alphafold-multistate
  ☆34Updated 10 months ago
• shuyana / DiffusionProteinLigand
  ☆78Updated last year
• BioinfoMachineLearning / FlowDock
  Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction (CASP16)
  ☆75Updated last week
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆29Updated last year
• sab148 / MiSaTo-dataset
  ☆29Updated last year
• tiantz17 / PocketAnchor
  Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction
  ☆31Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆40Updated 8 months ago
• mseok / PIGNet2
  ☆18Updated last month
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆23Updated last year
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆54Updated 8 months ago
• kad-ecoli / mmCIF2BioLiP
  BioLiP2 database curation and web interface
  ☆23Updated last week
• drorlab / FRAME
  Fragment-based Molecular Expansion
  ☆20Updated last year
• zaixizhang / DrugGPS_ICML23
  Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
  ☆29Updated last year
• akiyamalab / cycpeptmp
  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
  ☆18Updated 2 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆61Updated this week
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆61Updated 2 years ago
• schrojunzhang / KarmaDock
  ☆105Updated 6 months ago