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.
Our tool uses a unique and superior 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.
PharmQSAR is peer-reviewed and validated. See our publications for more information.
PharmQSAR allows to automatically generate 3D QSAR / QSPR models using a library of compounds with known activities or properties and their molecular fields. The generated model is validated with an external data set of molecules.
The trained model permits to predict relevant properties such as important ligand-receptor interactions and evaluate these properties on new chemical libraries. PharmQSAR generates also projections for an easy visualization of the calculated properties.
- Molecular Properties Prediction
- Pharmacophore Generation
- Relevant Areas For Ligand-Receptor Interaction Visualization
- Lead Optimization
- Improve your candidate molecules in the Lead Optimization Phase
- See which areas of the molecule should be modified
- Prioritize follow-up compounds based on predicted activity
- Predict key molecular properties of new compounds
- Understand which factors drive the activity of your leads
- Improve your virtual screening searches in compound libraries
- 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