safescimet course 4.5 - In silico ADME and Predictive Toxicology

In silico methods, defined as experiments and compound testing performed via computer simulation, have become an important tool in drug discovery and in the development of medicines. Predictive in silico methods are getting considerably more reliable, they cover a broader spectrum of predictive endpoints and are getting easier to use also for non-specialists. Reliable predictive models may replace costly experiments and thereby contribute to a cost-reduction of the drug discovery and development process. This course will provide the participants with a comprehensive overview of in silico methods in drug discovery and development as well as where they can be used and what their strengths and limitations are. Additionally, students will get hands-on experience with several predictive in silico methods, e.g. web-based tools to predict simple ADME/Tox endpoints and purpose-developed software to predict more complex ADME/Tox endpoints.

Key subjects addressed by the course

• Computational tools used in drug discovery and development, with focus on ADME/Tox
• Absorption and distribution from a PK point of view
• Critical analysis of experimental data
• Prediction of absorption and distribution
• Phase I and II metabolism – the Cytochrome P450 enzymes
• Prediction of metabolism,
• Prediction of site of metabolism
• Prediction of toxicity (e.g. genotoxicity, phospholipidosis, hERG etc)
• Genomic effects on metabolism and toxicity
• Different QSAR systems available