Alternatives and similar repositories for ADMET_XGBoost

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

• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• fimrie / DeepCoy
  ☆28Updated last year
• clinfo / SBMolGen
  ☆42Updated 3 years ago
• deep-scaffold / deep_scaffold
  ☆26Updated 5 years ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆45Updated 2 years ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆69Updated last year
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year
• oxpig / DEVELOP
  ☆56Updated last year
• DrugAI / ACNet
  ☆16Updated 3 years ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆56Updated 3 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• mindrank-ai / PharmaBench
  ☆41Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆60Updated last year
• j9650 / MedusaGraph
  ☆28Updated 2 years ago
• iipharma / transpharmer-repo
  ☆36Updated 3 months ago
• coleygroup / del_qsar
  ☆30Updated 3 years ago
• pfizer-opensource / transform-molecules
  ☆17Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆49Updated 2 months ago
• jenniening / deltaVinaXGB
  This is a machine-learning based protein-ligand scoring function.
  ☆51Updated 4 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated last year
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• oddt / rfscorevs
  RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
  ☆49Updated 6 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆79Updated last year
• Wang-Lin-boop / GeminiMol
  Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…
  ☆53Updated last month
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated 2 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆63Updated 2 years ago
• ComputArtCMCG / PLANET
  ☆62Updated last year