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320073 VO Analysis of Structure-Activity Relationships (2007S)
Analysis of Structure-Activity Relationships
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A310, N2270
Last modified: Fr 31.08.2018 08:57
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