PSC3142 - Computational drug design - 2018

6 points, SCA Band 2, 0.125 EFTSL

Undergraduate - Unit

Refer to the specific census and withdrawal dates for the semester(s) in which this unit is offered.


Pharmacy and Pharmaceutical Sciences

Chief examiner(s)

Dr Elizabeth Yuriev


Dr Elizabeth Yuriev

Unit guides



  • Second semester 2018 (On-campus)


PSC2142 Computational Chemistry


The unit will cover a number of important topics in the area of computational drug design

  1. Structure-based drug design (SBDD): docking, conformational and orientational searching (posing) and scoring methods; applications of SBDD in virtual screening and de novo drug design
  2. Molecular databases: Representations of molecular data, molecular and biological databases.
  3. Molecular properties: Prediction of molecular properties, molecular similarity.
  4. Computational lead optimisation: pharmacophores, molecular interaction fields, experimental design, compound selection, factorial design, Craig plots.
  5. An introduction to bioinformatics and its application to drug development
  6. Protein structure: protein homology and homology modelling


During the course of this unit, students will learn about a number of advanced computational technologies specifically implemented in the pharmaceutical sciences.

Students will be expected to:

  1. Understand selected concepts and techniques underpinning computational drug design
  2. Be able to apply knowledge of these techniques in predicting and evaluating drug-target interactions
  3. Develop their ability to engage with the current literature and critically interpret research publications


End of semester written exam - 60% (2 hr) ; Practical component and computational drug design assignment - 40%

Workload requirements

Contact hours for on-campus students:

  • eighteen 1-hour lectures (12 face-to-face lectures plus 6 hours active learning
  • five 2 hour workshops
  • five 3-hour computer laboratories

See also Unit timetable information

Additional information on this unit is available from the faculty at: