2025-143-2

Modelling odorant chemicals

Vedoucí práce: M.Sc. Wim Dehaen, Ph.D.

Konzultant: -

Podstata a cíl práce

Olfactory chemicals are an industrially very important category of chemicals, being used in various applications such as cosmetics, food products and cleaning products. The sensation of odor is regulated by olfactory receptors, and the molecular recognition of olfactory small molecules is a process fully analogous with protein-drug binding. In this project, several computational approaches for the analysis of olfactory chemicals will be taken: cheminformatics analysis using data annotated by the Pyrfume project and structure-based insight based on olfactophores (olfactory pharmacophores, spatial distribution of chemical features important for odor perception) to model binding to putative olfactory receptors. This will enable the building of structure and ligand-based models that can predict the characteristics of olfactory chemicals.

Náplň činnosti studenta

1. Literature search about historically used olfactophores and the olfactory chemical industry. 2. Data gathering, cleaning and labeling. A possible data source is the Pyrfume data set, which includes annotations and structures of olfactory chemicals and mixtures. 3. Data preparation for pharmacophore modelling: protonation, charges, conformer generation 4. Building and testing pharmacopore models 5. Building and testing ligand-based models using molecular descriptors and fingerprints and standard machine learning methods to predict odor labels 6. Comparing and assessing the quality and applicability domain of the obtained models.

Doplňující informace

Místo řešení: Ústav informatiky a chemie (143)

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