Novartis / pQSAR

Related projects: ⓘ

• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆40Updated 2 weeks ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆68Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆80Updated last year
• cimm-kzn / 3D-MIL-QSAR
  QSAR platform for molecular property prediction with 2D and 3D models
  ☆53Updated last month
• durrantlab / autogrow4
  AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…
  ☆29Updated last week
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 3 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• RPirie96 / RGMolSA
  ☆33Updated 6 months ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆55Updated 3 months ago
• PatWalters / TS
  Thompson Sampling
  ☆49Updated 2 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆57Updated 4 months ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆28Updated 5 years ago
• 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…
  ☆38Updated 4 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆45Updated last year
• czodrowskilab / VSFlow
  ☆82Updated last year
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆25Updated 2 weeks ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆30Updated 8 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆52Updated 2 years ago
• iwatobipen / chemo_info
  ☆32Updated 3 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 8 months ago
• PatWalters / workshop
  ☆62Updated 3 years ago
• MolecularAI / Lib-INVENT
  ☆55Updated last year
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆31Updated 9 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆70Updated last year
• jamesgleave / Deep-Docking-NonAutomated
  ☆41Updated last year
• PatWalters / Free-Wilson
  An implementation of the Free-Wilson SAR analysis method using the RDKit
  ☆54Updated 2 years ago
• rdkit / PREFER
  ☆24Updated last year
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆61Updated this week
• healx / lig3dlens
  ☆50Updated 2 months ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆53Updated last year