Alternatives and similar repositories for polaris-method-comparison

Users that are interested in polaris-method-comparison are comparing it to the libraries listed below

• 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
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 8 months ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆56Updated 7 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 9 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated 11 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆46Updated 2 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆56Updated 4 months ago
• PatWalters / TS
  Thompson Sampling
  ☆76Updated 5 months ago
• Aouidate / Chemoinformatics-compiliation
  In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them
  ☆32Updated 8 months ago
• PatWalters / workshop
  ☆65Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆66Updated last week
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 7 months ago
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆74Updated last week
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆26Updated last week
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆59Updated 7 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆112Updated last week
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆37Updated last month
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year