Alternatives and similar repositories for ADMET_XGBoost

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

• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆43Updated last year
• iipharma / transpharmer-repo
  ☆41Updated 9 months ago
• viko-3 / TargetGAN
  ☆28Updated 2 years ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆47Updated 2 years ago
• fimrie / DeepCoy
  ☆31Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆22Updated 2 years ago
• yydiao1025 / MacFrag
  ☆29Updated 2 years ago
• biocheming / watvina
  implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
  ☆69Updated 9 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• mindrank-ai / PharmaBench
  ☆52Updated last year
• j9650 / MedusaGraph
  ☆28Updated 3 years ago
• Wang-Lin-boop / GeminiMol
  Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…
  ☆66Updated 5 months ago
• oxpig / DEVELOP
  ☆56Updated last year
• ETHmodlab / dragonfly_gen
  De novo drug design with deep interactome learning
  ☆41Updated 6 months ago
• MolecularAI / Lib-INVENT
  ☆61Updated 2 years ago
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆67Updated 2 years ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆45Updated last year
• BFeng14 / ActFound
  Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning
  ☆45Updated last year
• stonewiseAIDrugDesign / Lingo3DMol
  ☆61Updated 2 years ago
• clinfo / SBMolGen
  ☆42Updated 3 years ago
• wzxxxx / MGA
  MGA
  ☆44Updated 4 years ago
• monterosatx / gloop-mining
  Code used in paper for G-loop mining.
  ☆19Updated 10 months ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆75Updated last year
• ComputArtCMCG / PLANET
  ☆70Updated 2 years ago
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆30Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆52Updated 7 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…
  ☆29Updated 6 months ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆23Updated last year
• deep-scaffold / deep_scaffold
  ☆25Updated 6 years ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago