Concepts of Drug Discovery

URL study guide

https://studiegids.vu.nl/en/courses/2025-2026/XB_0157

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

This course is designed for students not registered in the BSc programme Pharmaceutical Sciences with an interest in the MSc programme Drug Discovery Sciences. Participating in the minor Pharmaceutical Sciences and choosing the courses Concepts of Drug Targets and concepts of Drug Discovery may in combination with a BSc programme focusing on Chemistry, Life Sciences including laboratory experience grant access to the MSc program. This course has been take up in the broadening minor Pharmaceutical Sciences The course is not accessible for students from the BSc programme Pharmaceutical Sciences.

Additional Information

This course will be taught in English

Recommended background knowledge

Knowledge of basic Organic Chemistry