Alternatives and similar repositories for InteractionGraphNet

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

• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆45Updated last year
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆43Updated 2 years ago
• sc8668 / RTMScore
  ☆112Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆64Updated 2 years ago
• stonewiseAIDrugDesign / Lingo3DMol
  ☆60Updated 2 years ago
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆68Updated 2 years ago
• ComputArtCMCG / PLANET
  ☆75Updated 2 years ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆87Updated 6 months ago
• oxpig / DEVELOP
  ☆57Updated last year
• micahwang / RELATION
  ☆17Updated 3 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆86Updated last week
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆105Updated last year
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆55Updated 3 years ago
• j9650 / MedusaGraph
  ☆28Updated 3 years ago
• sc8668 / GenScore
  ☆40Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• carbonsilicon-ai / CarsiDock
  Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…
  ☆109Updated 5 months ago
• guaguabujianle / GIGN
  ☆48Updated 2 years ago
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• akiyamalab / cycpeptmp
  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
  ☆28Updated 8 months ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆55Updated 2 years ago
• clinfo / SBMolGen
  ☆42Updated 3 years 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 7 months ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆23Updated last year
• cyangNYU / delta_LinF9_XGB
  ☆15Updated 3 years ago
• hnlab / BindingNet
  ☆26Updated last year
• LondonLab / PRosettaC
  ☆33Updated 3 years ago
• iipharma / transpharmer-repo
  ☆41Updated 10 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