grisoniFr / scaffold_hopping_whales

Related projects ⓘ

Alternatives and complementary repositories for scaffold_hopping_whales

• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆22Updated 10 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 5 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• oxpig / DEVELOP
  ☆56Updated 8 months ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆10Updated 2 years ago
• mindrank-ai / PharmaBench
  ☆26Updated 7 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last week
• karanicolaslab / PROTAC_ternary
  ☆16Updated 2 years ago
• yydiao1025 / MacFrag
  ☆18Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 6 months ago
• healx / lig3dlens
  ☆50Updated 4 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 4 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆41Updated this week
• fimrie / DeepCoy
  ☆23Updated 9 months ago
• Vfold-RNA / RLDOCK
  ☆30Updated 7 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• HaotianZhangAI4Science / Delete
  Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain deco…
  ☆22Updated 2 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆22Updated 2 years ago