320096 SE Seminar: Basics in Structure-Activity Relationship (2011S)

Content: historical overview; identification of lead compounds (serendipity, natural products, metabolism, side effects, transition state mimicry, high throughput screening); interaction forces involved in drug-biomolecule interaction (electrostatic, steric, hydrophobic, hydrogen bonding); descriptors (logP, sigma Hammett, Verloop, Taft parameters, autocorrelation vectors, indicator variables); receptor theories, determination of biological activity; methods for correlation analysis (Hansch-analysis, Free-Wilson, Topliss approach); statistical validation of models (external test set, cross validation, random shuffling); 3D-QSAR methods (CoMFA, CoMSIA); structure based drug design; de novo design (LUDI);

Prerequisites: 1st part completed

Exam: oral