Alternatives and similar repositories for Mol-AIR

Users that are interested in Mol-AIR are comparing it to the libraries listed below

• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆26Updated 3 months ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• iipharma / transpharmer-repo
  ☆36Updated 3 months ago
• guaguabujianle / GIGN
  ☆44Updated last year
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated last year
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated 2 weeks ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• sekijima-lab / DiffInt
  ☆17Updated last month
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆45Updated 2 years ago
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆15Updated 2 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated last year
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆69Updated 6 months ago
• yydiao1025 / Macformer
  ☆34Updated 2 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆73Updated last week
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆19Updated last year
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆48Updated 2 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆60Updated 4 months ago
• zhangruochi / MolFeSCue
  ☆12Updated last year
• stonewiseAIDrugDesign / Lingo3DMol
  ☆57Updated last year
• OdinZhang / AI-Physics-DrugDiscovery
  my own studied materials and scripts
  ☆52Updated 3 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆35Updated last month
• bytedance / DecompOpt
  ☆13Updated 8 months ago
• ComputArtCMCG / PLANET
  ☆64Updated last year
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆18Updated 9 months ago
• zchwang / IGModel
  This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.
  ☆18Updated 6 months ago
• molML / RUSH
  ☆13Updated 4 months ago
• hnlab / BindingNet
  ☆25Updated last year
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆19Updated 4 months ago