Alternatives and similar repositories for RELATION

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

• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆26Updated 5 years ago
• MolecularAI / Lib-INVENT
  ☆57Updated 2 years ago
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 8 months ago
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 3 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆25Updated 3 months ago
• batistagroup / DirectMultiStep
  DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
  ☆19Updated last month
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆19Updated last year
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆27Updated last month
• hnlab / BindingNet
  ☆25Updated 11 months ago
• molML / traversing_chem_space
  ☆22Updated 10 months ago
• mseok / PIGNet2
  Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…
  ☆18Updated 5 months ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆44Updated 2 years ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated 11 months ago
• iipharma / transpharmer-repo
  ☆36Updated 2 months ago
• YanjunLi-CS / dyscore
  Open source code for DyScore
  ☆20Updated 2 years ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆34Updated last week
• litfsindt / LIT-SpaceDock
  ☆16Updated 11 months ago
• zhangruochi / MolFeSCue
  ☆12Updated last year
• ashipiling / GPT_3DSMILES
  ☆27Updated 5 months ago
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆15Updated 4 months ago