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. 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.
PPt and text provided