CHY2611 : Applied Computational Medicinal Chemistry (Inactive) - Undergraduate Study

Inactive for Year: 2020/21

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
Heterofunctional small molecules: modelling PROTACs
Macromolecules as therapeutics: RNAs, peptides, antibodies, drug-antibody conjugates
Incorporating flexibility: molecular dynamics and Monte Carlo simulations
Data analysis

Teaching Methods

Please note that module leaders are reviewing the module teaching and assessment methods for Semester 2 modules, in light of the Covid-19 restrictions. There may also be a few further changes to Semester 1 modules. Final information will be available by the end of August 2020 in for Semester 1 modules and the end of October 2020 for Semester 2 modules.

Teaching Activities

Category	Activity	Number	Length	Student Hours	Comment
Guided Independent Study	Assessment preparation and completion	16	0:30	8:00	Revision for the final examination
Guided Independent Study	Assessment preparation and completion	1	2:00	2:00	End of module examination
Scheduled Learning And Teaching Activities	Lecture	16	1:00	16:00	Lectures
Guided Independent Study	Directed research and reading	4	1:00	4:00	Coursework assignments
Scheduled Learning And Teaching Activities	Practical	6	2:00	12:00	Dry Labs (6 practical sessions)
Scheduled Learning And Teaching Activities	Workshops	4	1:00	4:00	Workshops / Case Study seminars
Guided Independent Study	Independent study	1	54:00	54:00	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	50	Written examination

Other Assessment

Description	Semester	When Set	Percentage	Comment
Practical/lab report	2	M	50	Coursework assignments

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

CHY2611's Reading List

Timetable

Timetable Website: www.ncl.ac.uk/timetable/
CHY2611's Timetable

Module