DEPARTMENT OF CHEMICAL SCIENCES
Master's Degree in Organic and Bioorganic Chemistry
Academic Year 2017/2018 - 1° Year
Master's Degree in Organic and Bioorganic Chemistry
Academic Year 2017/2018 - 1° Year
MOLECULAR DESIGN AND STRUCTURE PROPERTY RELATIONSHIPS
CHIM/06 - 6 CFU - 2° Semester
Teaching Staff
GIUSEPPE TRUSSO SFRAZZETTOLearning Objectives
Aim of the course is an intelligent selection of new structures using the potentialities of chemoinformatics in molecular design
Detailed Course Content
Representation of molecular structures and structural databases. Molecular mechanics. Molecular dynamics. Multivariate methodologies for QSPR and QSAR.
QSAR. The GRID method. Molecular docking. Two important molecular descriptors: pKa and log P.
Supramolecular design: from molecules to "supramolecules" by ordered self-assembly.
Textbook Information
PPt and text provided
Open in PDF format Versione in italiano