Principles of Drug Discovery

Course

URL study guide

https://studiegids.vu.nl/en/courses/2024-2025/XM_0106

Course Objective

To gain insight and hands-on experience in key concepts underlying drug discovery, the molecular modeling tools that enable drug design and the strategies to plan efficient synthesis routes for conceived ligands.

Course Content


• You will get acquainted with key aspects of small-molecule drug discovery, such as hit finding, hit exploration and structure-activity relationship exploration.
• You will get acquainted with computational techniques able to generate ideas for novel compounds, such as crystal structure analysis, building homology models, predicting binding poses of ligands via molecular docking, calculating binding free energy and affinity of ligands, de novo ligand generation, and pharmacophore modeling.
• You will learn the importance of synthetic feasibility as a key and integral part of the design process and of being able to define a synthetic pathway for the preparation of the designed compounds, because a design that cannot be synthesized is by definition a useless design. To this end, concepts covered include retrosynthesis and the incorporation of some selected moieties, such as heteroatoromatic scaffolds and known affinity-increasers.
• You will get immersed in a drug discovery case study in which you will design a potential drug and propose a feasible synthesis route for the molecule.
• You will be exposed to state-of-the-art software (MOE, Reaxys) to guide you through your own drug discovery project, which will result in an article report describing the research you performed.

Teaching Methods

Lectures, tutorials, computer practicals, self-study, open offices, assignments, peer review and work on a parallel case study.

Method of Assessment

Case study report (100%)

Literature

Patrick, G., An Introduction to Medicinal Chemistry 6th ed., Oxford:Oxford University Press. 20017, ISBN: 978-0-19-874969-1 Two E-Books that are accessible through UBVU at all VU computers: - Mason: Volume 4 of Comprehensive Medicinal Chemistry II: Computer-Assisted Drug Design (Mason (Ed.). http://www.sciencedirect.com/science/referenceworks/9780080450445 - Hoffmann: Elements of Synthesis Planning (Hoffmann (Ed)) http://www.springerlink.com/content/j81646

Target Audience

mDDS, mCh, mBMS (biological chemistry track), mSBI (life track) The course is not accessible for people with a BSc degree in Pharmaceutical Sciences.

Recommended background knowledge

Knowledge of basic Organic Chemistry
Academic year1/09/2431/08/25
Course level6.00 EC

Language of Tuition

  • English

Study type

  • Master