MOLECULAR DESIGN AND STRUCTURE PROPERTY RELATIONSHIPS
Academic Year 2017/2018 - 1° Year
Teaching Staff: Giuseppe TRUSSO SFRAZZETTO
Credit Value: 6
Scientific field: CHIM/06 - Organic chemistry
Taught classes: 42 hours
Term / Semester: 2°
Credit Value: 6
Scientific field: CHIM/06 - Organic chemistry
Taught classes: 42 hours
Term / Semester: 2°
Learning 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