Alternatives and similar repositories for hotspots

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

• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 9 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last month
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆43Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆66Updated last week
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• PatWalters / workshop
  ☆65Updated 4 years ago
• healx / lig3dlens
  ☆55Updated 3 weeks ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated 2 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆46Updated 2 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆41Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 4 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated last month
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 7 months ago
• czodrowskilab / VSFlow
  ☆96Updated 8 months ago
• PatWalters / practicalcheminformatics
  ☆27Updated 4 years ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated 3 weeks ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆50Updated 4 years ago
• PatWalters / Free-Wilson
  An implementation of the Free-Wilson SAR analysis method using the RDKit
  ☆59Updated 3 years ago