| CODE | PHR3220 | ||||||||
| TITLE | Computational Chemistry Project 2 | ||||||||
| UM LEVEL | 03 - Years 2, 3, 4 in Modular Undergraduate Course | ||||||||
| MQF LEVEL | 6 | ||||||||
| ECTS CREDITS | 4 | ||||||||
| DEPARTMENT | Pharmacy | ||||||||
| DESCRIPTION | This is the second in a series of sequential study-units that will develop skills in Computational Chemistry. In this unit, the students will acquire the skills in De Novo design through a case-study approach. Study-unit Aims: To provide students with the opportunity to: - Generate 3D model of target receptor ligand binding pockets; - Appreciate affinity and physicochemical characteristics as applicable in De Novo drug design. Learning Outcomes: 1. Knowledge & Understanding By the end of the study-unit the student will be able to: - Perform basic modelling using SYBYL, VMD and Discovery Studio; - Model molecular fragments and understand the principles governing de novo drug design. 2. Skills By the end of the study-unit the student will be able to: - Use the major molecular modelling software including SYBYL, VMD, Discovery Studio; - Use affinity measurement and de novo design programmes including LigBuilder and xScore; - Understand the concept of consensus pharmacophore generation, the reasons behind which consensus pharmacophores are generated, and to generate consensus pharmacophores using LigandScout. Main Text/s and any supplementary readings: - Rydewski RM Real World Drug Discovery: A Chemist's Guide to Biotech and Pharmaceutical Research. 2008 Elsevier Ltd. - Wermuth CG The Practice of Medicinal Chemistry. 2008 Elsevier Ltd. |
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| RULES/CONDITIONS | Before TAKING THIS UNIT YOU MUST TAKE PHR2220 AND TAKE PHR2026 | ||||||||
| STUDY-UNIT TYPE | Independent Study and Tutorial | ||||||||
| METHOD OF ASSESSMENT |
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| LECTURER/S | Claire Shoemake |
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The University makes every effort to ensure that the published Courses Plans, Programmes of Study and Study-Unit information are complete and up-to-date at the time of publication. The University reserves the right to make changes in case errors are detected after publication.
The availability of optional units may be subject to timetabling constraints. Units not attracting a sufficient number of registrations may be withdrawn without notice. It should be noted that all the information in the description above applies to study-units available during the academic year 2024/5. It may be subject to change in subsequent years. |
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