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.

PharmQSAR can be used for:

• Predicting molecular properties
• Pharmacophore generation
• Visualizing relevant areas for ligand-receptor interaction

In order to:

• 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

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