jkwang93 / ChemistGA

Related projects ⓘ

Alternatives and complementary repositories for ChemistGA

• micahwang / RELATION
  ☆15Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• mindrank-ai / PharmaBench
  ☆26Updated 7 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• deep-scaffold / deep_scaffold
  ☆25Updated 4 years ago
• oxpig / DEVELOP
  ☆56Updated 8 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆22Updated 10 months ago
• pfizer-opensource / transform-molecules
  ☆16Updated last year
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆38Updated 10 months ago
• stonewiseAIDrugDesign / Lingo3DMol
  ☆48Updated 11 months ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆43Updated last year
• yydiao1025 / MacFrag
  ☆18Updated last year
• biomed-AI / DRlinker
  ☆21Updated 2 years ago
• HaotianZhangAI4Science / Delete
  Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain deco…
  ☆22Updated 2 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆52Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 3 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆40Updated 2 weeks ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆28Updated 3 weeks ago
• PNNL-CompBio / 3D_Scaffold
  ☆25Updated 2 years ago
• ComputArtCMCG / PLANET
  ☆50Updated 11 months ago
• anny0316 / GEOM-CVAE
  ☆14Updated 3 years ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆16Updated 8 months ago
• prokia / deepHops
  source code for deppHop
  ☆33Updated 2 years ago
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆22Updated 9 months ago
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆66Updated 10 months ago