Alternatives and similar repositories for scaffold_hopping_whales:

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

• cyangNYU / delta_LinF9_XGB
  ☆14Updated 2 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆22Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆42Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated 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…
  ☆23Updated last year
• karanicolaslab / PROTAC_ternary
  ☆17Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 7 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• oxpig / DEVELOP
  ☆56Updated 10 months ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆16Updated 10 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆18Updated last month
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆42Updated last month
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆37Updated 11 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated 2 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated 3 weeks ago
• Vfold-RNA / RLDOCK
  ☆30Updated 9 months ago
• yydiao1025 / MacFrag
  ☆18Updated last year
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• ComputArtCMCG / PLANET
  ☆53Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆57Updated 10 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆72Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆30Updated last month
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆47Updated 8 months ago
• coleygroup / del_qsar
  ☆30Updated 2 years ago