SYSU-RCDD / QBMG

Related projects ⓘ

Alternatives and complementary repositories for QBMG

• huluxiaohuowa / scaffold_network_generator
  Scaffold Network Generator
  ☆7Updated 4 years ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆26Updated 3 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 4 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 11 years ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 4 years ago
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆14Updated 3 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆37Updated 4 years ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆29Updated 6 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated last year
• fimrie / DEVELOP
  ☆14Updated 2 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated last year
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• oddt / notebooks
  Open Drug Discovery Toolkit (ODDT) Notebooks 101
  ☆19Updated 6 years ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆35Updated 4 years ago
• bigchem / online-chem
  Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.
  ☆10Updated 5 years ago
• Abdulk084 / CardioTox
  ☆18Updated 3 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• yydiao1025 / MacFrag
  ☆18Updated last year
• jsschreck / retroRL
  Learning retrosynthetic pathway design using simulated experience
  ☆18Updated 5 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 6 years ago
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆26Updated last year
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 3 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆22Updated 2 years ago