bm2-lab / DeepReac

Related projects ⓘ

Alternatives and complementary repositories for DeepReac

• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• wzxxxx / MGA
  MGA
  ☆42Updated 3 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆17Updated 3 years ago
• mindrank-ai / PharmaBench
  ☆24Updated 7 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 3 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated 10 months ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆37Updated 4 years ago
• zinph / Cheminformatics
  All the handy little scripts for cheminformatics related projects
  ☆32Updated last year
• ComputArtCMCG / PLANET
  ☆49Updated 10 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• MolecularAI / Lib-INVENT
  ☆55Updated last year
• deep-scaffold / deep_scaffold
  ☆25Updated 4 years ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆37Updated 9 months ago
• karanicolaslab / PROTAC_ternary
  ☆16Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆64Updated 10 months ago
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆26Updated last year
• oxpig / DEVELOP
  ☆56Updated 7 months ago
• coleygroup / del_qsar
  ☆30Updated 2 years ago
• Hyunseung-Kim / molGCT
  ☆24Updated 9 months ago
• clinfo / SBMolGen
  ☆43Updated 2 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
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆43Updated last year
• micahwang / RELATION
  ☆15Updated 2 years ago
• kotori-y / Scopy
  An integrated negative design python library for desirable HTS/VS database design
  ☆43Updated last year
• jaechanglim / molecule-generator
  Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
  ☆27Updated 5 years ago
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated last year
• guaguabujianle / GIGN
  ☆35Updated last year