biomed-AI / DRlinker

Related projects ⓘ

Alternatives and complementary repositories for DRlinker

• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated 3 weeks ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆38Updated this week
• micahwang / RELATION
  ☆15Updated last year
• illidanlab / MolSearch
  Implementation of MolSearch paper
  ☆22Updated last year
• mindrank-ai / PharmaBench
  ☆24Updated 7 months ago
• tblaschke / reinvent-memory
  Code for memory-assisted reinforcement learning
  ☆21Updated 4 years ago
• 5AGE-zhang / TocoDecoy
  ☆12Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 4 years ago
• MolFilterGAN / MolFilterGAN
  ☆13Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• yydiao1025 / MacFrag
  ☆18Updated last year
• oxpig / DEVELOP
  ☆56Updated 7 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• HankerWu / TamGent
  Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design
  ☆20Updated last year
• pfizer-opensource / transform-molecules
  ☆16Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated 11 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆22Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆23Updated last year
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated last year
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆39Updated 4 months ago
• MolecularAI / Lib-INVENT
  ☆55Updated last year
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 3 years ago
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆17Updated 3 weeks ago
• PNNL-CompBio / 3D_Scaffold
  ☆25Updated 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