Alternatives and similar repositories for PIGNet

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

• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆64Updated last year
• mseok / PIGNet2
  Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…
  ☆22Updated 3 months ago
• jaechanglim / DTI_PDBbind
  ☆33Updated 3 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆71Updated 9 months ago
• THGLab / LP-PDBBind
  ☆58Updated 4 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• shuyana / DiffusionProteinLigand
  ☆78Updated last year
• jaechanglim / GGM
  graph generative model for molecule
  ☆40Updated 5 years ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆92Updated last year
• jinhojsk515 / SPMM
  [Nat. Comm. 2024] Multimodal learning for chemical domain, with SMILES and properties.
  ☆40Updated 10 months ago
• wyji001 / Point-Cloud
  ☆22Updated 4 years ago
• drorlab / FRAME
  Fragment-based Molecular Expansion
  ☆25Updated last year
• wenhao-gao / SynNet
  ☆94Updated 2 years ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated last week
• gnina / models
  Trained caffe models
  ☆97Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆59Updated 2 years ago
• oxpig / DeLinker
  ☆133Updated 3 years ago
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆67Updated last month
• camlab-ethz / GEMS
  Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models
  ☆72Updated 2 weeks ago
• Wang-Lin-boop / GeminiMol
  Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…
  ☆66Updated 4 months ago
• oxpig / DEVELOP
  ☆56Updated last year
• prokia / deepHops
  source code for deppHop
  ☆36Updated 3 years ago
• DirectMolecularConfGen / DMCG
  ☆60Updated 3 years ago
• schrojunzhang / KarmaDock
  ☆129Updated last year
• LLNL / FAST
  Fusion models for Atomic and molecular STructures (FAST)
  ☆92Updated 2 years ago
• CAODH / EquiScore
  ☆80Updated last year
• ACE-KAIST / PIGNet2
  ☆13Updated last year