Alternatives and similar repositories for scaffold_hopping_whales:

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

• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated 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
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• micahwang / RELATION
  ☆15Updated 2 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆38Updated 2 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 9 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• yydiao1025 / MacFrag
  ☆23Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated this week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated last month
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆35Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆65Updated 2 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• dlukauskis / OpenBPMD
  ☆11Updated last month
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last month
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆16Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago