PharmQSAR

Meaningful Insights on Ligand-Receptor Interactions

PharmQSAR is a 3D Quantitative Structure-Activity Relationship (QSAR) software package that builds statistical models (CoMFA, CoMSIA and HyPhar) based on data obtained from experimental assays.

PharmQSAR uses a unique 3D representation of molecules based on electrostatic, steric and hydrophobic interaction fields derived from semi-empirical Quantum-Mechanics (QM) calculations. Such fields describe with high accuracy the factors that determine ligand/receptor interactions.

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Features

  • Ligand preparation: 2D-3D molecular conversion, structure minimization and conformation, stereoisomer and tautomer generation of your dataset for a more accurate 3D molecular modeling
  • High quality parameter calculation:
    • Partial charges: Gasteiger, Mulliken, Electrostatic (AM1/RM1)
    • Atomic-level LogP contributions: Semi-empirical (RM1) IEF/PCM-MST solvation models
  • Precise molecular alignment. Highly accurate field-based molecular alignment using electrostatic, steric and hydrophobic interaction fields. Molecular alignment is a critical step in 3D QSAR studies
  • Common file formats supported (SDF, mol2, SMILES, InChi)
  • Generation of isocontour maps for visualization with PyMol or JMol
  • Output statistical endpoints: R2, SD, CV, Spress
  • Default setup but fully configurable for advanced users

Flexible Access

Demo

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Free access
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 Test PharmQSAR with small examples
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Services

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Contract our skilled chemistry team
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 Project definition adapted to your requirements
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License

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Run PharmQSAR in your own IT equipment 
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 Unlimited users and simulations for 1 year
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IT support  and updates included
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