QSAR

QSAR (Quantitative Structure-Activity Relationships) is a workflow solution for chemicals and materials discovery. It enables you to identify compounds with optimal physicochemical properties. QSAR in Materials Studio has model management tools allowing you to easily share your QSAR models with colleagues. This helps to extend the use of your models to non-specialist colleagues.

QSAR will provide you with:

• FAST Descriptors - Additional QSAR/QSPR descriptors for materials and life science applications. These include topological descriptors such as Chi, Kappa, and E-state keys
• VAMP Descriptors - These further extend the range of 3D descriptors into those including electronic interactions. Allows the use of electronic energies such as heat of formations, and HOMO or LUMO energies as descriptors thus giving information about potential reactivity of the molecule
• GFA - (Genetic Function Approximation) applies a sophisticated genetic algorithm method to calculate QSARs. These identify critical relationships between properties and the geometric and chemical characteristics in a set of molecules