![]() ![]() Pentacle is an advanced software tool for obtaining alignment-independent 3D quantitative structure-activity relationships. Atomic-level LogP contributions: Semi-empirical (RM1) IEF/PCM-MST solvation models.Partial charges: Gasteiger, Mulliken, Electrostatic (AM1/RM1).Ligand preparation: 2D-3D molecular conversion, structure minimization and conformation, stereoisomer and tautomer generation of your dataset for a more accurate 3D molecular modeling.Such fields describe with high accuracy the factors that determine ligand/receptor interactions. ![]() Pharm QSAR uses a unique 3D representation of molecules based on electrostatic, steric and hydrophobic interaction fields derived from semi-empirical Quantum-Mechanics (QM) calculations. Meaningful Insights on Ligand-Receptor Interactions Pharm QSAR 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.
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