Project ER1: Correlating evolutionary and chemical space using ChemGPS-NP.

Post.doc: Rosa Buonfiglio

Supervision: Dr. Thierry Kogej

Host Institution: AstraZeneca

Co-supervisor: Prof. Anders Backlund, Department of Pharmacognosy, Uppsala University.

This project will use and develop the ChemGPS-NP chemical property space model for chemographic analysis, and test models for cytotoxity and blood-brain barrier passage of small organic molecules for in-silico drug discovery with emphasis on natural products.

About the project:

Natural Products (NPs) are considered “privileged structures” evolved in nature to present a specific biological activity. To date, different in silico methods have been developed aimed at exploring this huge chemical space. Among them, ChemGPS-NP is a principal component analysis (PCA) based local chemical positioning system which offers the possibility to navigate and explore biologically relevant chemical space. Definition of directions, volumes and distances within this multidimensional space can help to understand the changes in biological activity upon structural modifications. ChemGPS-NP will be used with the aim of identifying areas of the chemical space where small molecules with specific biological activity and physiological effect are located, with particular focus on cytotoxity and blood-brain barrier passage of small organic molecules.

Duration: 2 years – start March 1st 2014.