In silico ADMET
Provider: Faculty of Health and Medical Sciences

Activity no.: 3118-13-00-00 
Enrollment deadline: 15/03/2013
Date and time08.04.2013, at: 09:00 - 12.04.2013, at: 16:00
Regular seats15
Course fee8,040.00 kr.
LecturersFlemming Steen Jørgensen
ECTS credits4.50
Enrolment Handling/Course OrganiserPhD administration     E-mail address: phdkursus@sund.ku.dk
Aim and content
Course objectives
The course objectives are to introduce participants to different in silico methods for prediction of ADMET (absorption, distribution, metabolism, excretion, and toxicology) endpoints. The application of in silico methods in the study of relationships between molecular structure and ADMET properties are dealt with in detail. The course will provide the participants with the opportunity to apply various in silico methods to their own research problems.
General contents and topics
Bioavailability is an important issue in the drug discovery and development process. The bioavailability of a compound is a complex property depending on solubility, absorption, permeability, metabolism and excretion. Furthermore, the toxicity of a compound, eventually its metabolites, are also important for a compound in relation to its use as a drug.
In studies of drugs and potential drug compounds, it has become more and more important at an early stage to consider if compounds contain drug-like properties. Thus, there is a tendency not only to optimize potency, selectivity etc., but simultaneously optimize the ADMET profile of the compounds.

The course are aimed at researchers who work with biologically active molecules, organic chemists, biologists, pharmacologists, MD’s etc. who would like to be able simultaneously to consider the ADMET properties of the compounds. The course is also relevant for people involved in regulatory aspects of drugs.

During the course in silico prediction of a number of ADMET end-points will be presented and discussed with special emphasis on the following topics:

- Drug-like, lead-like and hit-like characteristics
- Lipinski’s Rule-of-Five and beyond Lipinski
- ADMET profiling of compounds
- Transporters in ADMET
- Prediction of metabolism
- Identification of sites of metabolism
- Prediction of toxicity
- 3D structures in future ADMET predictions
- Whole-organ and population-based models

The practical exercises will include tutorials aimed at learning specific tasks and projects based on the participants’ own research activities.
During the course the participants will be exposed to a variety of in silico methods ranging from simple statistical methods to advanced molecular simulation methods. The theoretical basis for the methods will be covered from an application point-of-view.

General information
The course will be organised as a one-week course and will comprise 20 lectures and approx. 20 hours' practical exercises and discussions. Lecture notes and selected scientific publications will be used.
Evaluation
Based on individual performance, assessed by active participation, and a short report (max. 2,000 words) on a selected subject, a pass/fail is given by the course directors.