MOLECULAR DESIGN AND STRUCTURE PROPERTY RELATIONSHIPS

Aim of the course is an intelligent selection of new structures using the potentialities of chemoinformatics in molecular design

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.

PPt and text provided