QSAR Plus

QSAR Plus builds on the base tools available in QSAR and extends them to include a neural networks model building method and accurate quantum mechanical descriptors. QSAR Plus enables you to identify compounds with optimal physicochemical properties. QSAR Plus 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 Plus will provide you with:

• DMol³ Descriptors - These are derived quantum mechanically to provide very accurate electronic energies, charges, and other properties
• 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
• Neural Networks - Algorithms based on the way the human brain works. Neural Networks allow building of models with non-linear relationships and are also more tolerant of noise and outliers than other model building algorithms