Alternatives and similar repositories for FP-GNN_CYP

Users that are interested in FP-GNN_CYP are comparing it to the libraries listed below

• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• iipharma / transpharmer-repo
  ☆39Updated 6 months ago
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆19Updated last year
• viko-3 / TargetGAN
  ☆28Updated 2 years ago
• mldlproject / 2021-iCYP-MFE
  Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…
  ☆17Updated 2 years ago
• smu-tao-group / ADMET_XGBoost
  Accurate ADMET Prediction with XGBoost
  ☆39Updated 2 years ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆23Updated last year
• monterosatx / gloop-mining
  Code used in paper for G-loop mining.
  ☆18Updated 7 months ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆17Updated this week
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆27Updated 3 years ago
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆26Updated 3 years ago
• AstraZeneca / peptide-tools
  Collection of tools to calculate properties of natural or synthetic peptides and proteins.
  ☆41Updated last week
• tiantz17 / CARA
  Benchmarking compound activity prediction for real-world drug discovery applications
  ☆14Updated last year
• MorganCThomas / MolScore_examples
  Examples of MolScore implementations
  ☆11Updated last year
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• oxpig / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆13Updated last year
• maplightrx / MapLight-TDC
  ☆19Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆62Updated last year
• oxpig / MolSnapper
  ☆51Updated 4 months ago
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆30Updated 2 years ago
• FatimaNoor74 / VirtuDockDL
  ☆19Updated 11 months ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆24Updated 3 years ago
• mindrank-ai / PharmaBench
  ☆46Updated last year
• Abdulk084 / CardioTox
  ☆21Updated 8 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 6 months ago
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆20Updated last year
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago