CHY2611 : Applied Computational Medicinal Chemistry
- Offered for Year: 2022/23
- Module Leader(s): Dr Agnieszka Bronowska
- Lecturer: Dr Cristina Navarro Reguero
- Owning School: Natural and Environmental Sciences
- Teaching Location: Newcastle City Campus
Semesters
| Semester 2 Credit Value: | 10 |
| ECTS Credits: | 5.0 |
Aims
By the end of this module students will have an:
• Understanding of requirements for appropriate modelling of macromolecules and their complexes;
• Understanding the fundaments of chemical thermodynamics in the context of drug-protein interactions;
• Awareness of the factors that influence binding affinity of the compounds;
• Awareness of the factors that influence drug-likeness of the compounds and methods able to predict
and optimise these parameters;
• Understanding the techniques used in computational medicinal chemistry and key approximations
behind them;
• Understanding the data analysis techniques in computational medicinal chemistry and different
data formats;
Outline Of Syllabus
Applied Computational Medicinal Chemistry
Different levels of theory: strengths and limitations
Molecular mechanics
Factors driving the molecular recognition events
Target structural biology and modelling
Protein “druggability”: binding site search
Molecular docking and virtual screening
Lead optimisation
Modelling covalent and noncovalent inhibitors
Chemical space screening
Incorporating flexibility: molecular dynamics simulations
Data analysis
Teaching Methods
Teaching Activities
| Category | Activity | Number | Length | Student Hours | Comment |
|---|---|---|---|---|---|
| Guided Independent Study | Assessment preparation and completion | 1 | 2:00 | 2:00 | End of module examination |
| Guided Independent Study | Assessment preparation and completion | 16 | 0:30 | 8:00 | Revision for the final examination |
| Scheduled Learning And Teaching Activities | Lecture | 16 | 1:00 | 16:00 | Lectures |
| Scheduled Learning And Teaching Activities | Practical | 6 | 2:00 | 12:00 | Dry Labs (6 practical sessions) |
| Guided Independent Study | Directed research and reading | 4 | 1:00 | 4:00 | Coursework assignments |
| Scheduled Learning And Teaching Activities | Workshops | 2 | 1:00 | 2:00 | Workshops / Case Study seminars |
| Scheduled Learning And Teaching Activities | Drop-in/surgery | 11 | 1:00 | 11:00 | Office hour drop in sessions |
| Guided Independent Study | Independent study | 1 | 45:00 | 45:00 | Background reading |
| Total | 100:00 |
Teaching Rationale And Relationship
In lectures students learn concepts in computational medicinal chemistry, encompassing methodology and applications. The case study sessions consolidate these concepts, and practical sessions (Dry Labs) implement those techniques to particular problems.
Assessment Methods
The format of resits will be determined by the Board of Examiners
Exams
| Description | Length | Semester | When Set | Percentage | Comment |
|---|---|---|---|---|---|
| Written Examination | 120 | 2 | A | 100 | Written examination or online assessment as alternative in the case of no PiP examinations |
Assessment Rationale And Relationship
The examination will test the students’ knowledge and understanding of the content of this module in the context of both synthetic and mechanistic chemistry. Practical reports in the form of coursework will be set in Semesters 2.
Reading Lists
Timetable
- Timetable Website: www.ncl.ac.uk/timetable/
- CHY2611's Timetable