PSC3142 - Computational drug design - 2017

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


Dr Elizabeth Yuriev

Unit guides



  • Second semester 2017 (Day)


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

Chief examiner(s)


PSC2142 Computational Chemistry

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