Fig. 1 Some of the α-campholenic derivatives used in the simulation. (a) and (b) represent two of the core structures with the substituent positions highlighted in gold. (c) is a member of the test set of molecules.
Taken from the case study:
QSAR Modeling of Sandalwood Odor
Fragrance
Perfumes are complex formulations, with many constituents having different roles such as a solvent for delivery and fixative to suppress evaporation. The natural perfume is normally preferred, but identifying synthetic molecules that have similar properties can make for cheaper alternatives. Natural perfume molecules are generally multifunctional with complex structures, making it hard to elucidate structure-property relations. Accelrys software tools and Contract Research & Scientific Consulting Services can help in building and optimizing those models.
Odor Prediction
Accelrys' QSAR modeling software allows correlation of complex data, such as odor, with simple molecular descriptors. For example, QSAR tools have been used to identify part of the molecule that testers associate with a particular smell.
Related Product and Services:
- Accelrys' QSAR Modeling Software:
- Materials Studio QSAR - genetic function algorithms for building QSARs
- Materials Studio QSAR Plus: genetic function algorithms for building QSARs , as well as neural networks model building and accurate quantum mechanical descriptors
- Discovery Studio QSAR: easy access to the hundreds of molecular descriptors, proven in biological systems to correlate with activity
- Tsar - desktop QSAR, property prediction, and statistical analysis tools
- Contract Research & Scientific Consulting Services - get focused results by working with the Accelrys Contract Research team to define applied research activities that are carried out by our experts, who will collaborate closely with you
Related Case Study:
QSAR Modeling of Sandalwood Odor
Olfactophore Modeling
An olfactophore model represents a generalized set of molecular features that are critical for a given odor. Accelrys' Discovery Studio modeling software allows you to build olfactophore models for any organic system, enabling you to define the critical functional groups, as well as the geometry relationships between those functional groups, thereby removing some of the complexity associated with odor molecules.
Related Product and Services:
- Discovery Studio Modeling Software: Catalyst®, the most cited and successful collection of modeling tools for exploring the relationship between geometry and function, has been re-engineered for improved usability in Discovery Studio
Related Case Study:
Catalyst®-generated Olfactophore Models for Structure-Odor Correlations in Fragrance Research
Bibliography: Fragrance
- “Odds and Trends: Recent Developments in the Chemistry of Odorants” by Philip Kraft, Jerzy A.Bajgrowicz, Caroline Denis, and Georg Fráter, published in Angew. Chem. Int. Ed. 2000, 39, 2980-3010.
- "QSAR Modeling of α-Campholenic Derivatives with Sandalwood Odor", A. Kovatcheva, G. Buchbauer, A. Golbraikh, and P. Wolschann, J. Chem. Inf. Comput. Sci., 2003, 43, 259-266.
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