Last modified: 31 May 2022 13:05
This course provides an overview of the first stage of drug discovery, the identification of lead compounds. These lead compounds have pharmacological or biological activity and the potential to be therapeutically valuable. Approaches to identify lead compounds will be described: ranging from computer modelling and the use of commercial libraries of compounds, to serendipitous discovery.
Study Type | Postgraduate | Level | 5 |
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Term | First Term | Credit Points | 15 credits (7.5 ECTS credits) |
Campus | Aberdeen | Sustained Study | No |
Co-ordinators |
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The use of in-silico techniques will be described to study the binding sites on host fragments in order to predict appropriate docking structures focussing on the shape and charge distribution of these molecules. It will be shown how these predictions may be used to identify appropriate commercial libraries of compounds. The principles used to screen these libraries will be described with emphasis on running high throughput screening assays. These lead to the identification of lead molecular scaffolds. The next stage involves systematic molecular structure changes and repeating the assays. It will be shown how these empirical Structure-Activity Relationships (SARs) are developed. This process is an iterative one, and identifies lead compounds. Methods to conduct structure alert analysis with a view to highlighting toxicity issues will be discussed. In parallel, the biological properties of these potential lead compounds need to be predicted and this will be described using industry-standard software (e.g. Stardrop). This predicts properties such as drug absorption, metabolism, and toxicity. The outcomes of all these studies are refined and normally a small group of candidate molecules are identified. Assays specific to target indication are performed and a small suite of molecules are taken forward for biological evaluation.
A second approach will also briefly be considered based on serendipity. A large number of new and untested molecules, often arising from natural sources, are screened and lead molecules discovered by good fortune. Examples of drugs discovered using this route will be discussed.
Information on contact teaching time is available from the course guide.
Assessment Type | Summative | Weighting | 20 | |
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Assessment Weeks | 13 | Feedback Weeks | 15 | |
Feedback |
Written |
Knowledge Level | Thinking Skill | Outcome |
---|---|---|
Procedural | Evaluate | Gain experience in using industry standard software for predicting biological properties. |
Procedural | Understand | Understand structure-activity relationships (SARS) and their application to refining molecular functionality. |
Assessment Type | Summative | Weighting | 40 | |
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Assessment Weeks | 14 | Feedback Weeks | 16 | |
Feedback |
Written |
Word Count | 2000 |
Knowledge Level | Thinking Skill | Outcome |
---|---|---|
Procedural | Understand | Understand the process of lead compound discovery from natural sources. |
Procedural | Understand | Understand methods to identify lead compounds. |
Procedural | Understand | Understand modern methods of in-silico molecular design. |
Assessment Type | Summative | Weighting | 40 | |
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Assessment Weeks | 10 | Feedback Weeks | 12 | |
Feedback |
Written. |
Knowledge Level | Thinking Skill | Outcome |
---|---|---|
Procedural | Understand | Understand modern methods of in-silico molecular design. |
Procedural | Understand | Understand structure-activity relationships (SARS) and their application to refining molecular functionality. |
There are no assessments for this course.
Assessment Type | Summative | Weighting | 100 | |
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Assessment Weeks | Feedback Weeks | |||
Feedback |
Knowledge Level | Thinking Skill | Outcome |
---|---|---|
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Knowledge Level | Thinking Skill | Outcome |
---|---|---|
Procedural | Understand | Understand the process of lead compound discovery from natural sources. |
Procedural | Understand | Understand modern methods of in-silico molecular design. |
Procedural | Understand | Understand structure-activity relationships (SARS) and their application to refining molecular functionality. |
Procedural | Understand | Understand methods to identify lead compounds. |
Procedural | Evaluate | Gain experience in using industry standard software for predicting biological properties. |
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