MOLECULAR DESIGN AND STRUCTURE PROPERTY RELATIONSHIPS
Academic Year 2016/2017 - 1° Year
Teaching Staff: Giuseppe MUSUMARRA
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. Pharmacokinetic profiles and ADME properties. Volsurf in pharmacokinetics. FLAP (Fingerprint For Lingand And Protein). Combinatorial chemistry, virtual screening and structure filtering. Examples of computer aided drug design.
QSPR. Optimisation of products/processes based on structural, analytical and spectroscopic data and on reaction parameters.
Textbook Information
PPt and text provided