Rational drug design and PKPD modeling

Part I: Rational Drug Design

Content:

I Introduction

• History in the art of healing and drug discovery

• Main contributing sources to drugs

• Lead discovery and optimization

II Experimental approaches

• High throughput screening

• Combinatorial chemistry

• High throughput Xray cristallography and NMR

III Computer-assisted methods

• Ligand-based rational design: QSAR and pharmacophore and similarity-based virtual screening

• Structure (or receptor)-based rational design: Virtual screening of 3D structure of ligand in the 3D structures of receptors, fragment-based (or de novo) design

• Scoring functions to estimate the free energy of binding receptor-ligand

• Applications

Part II: PK/PD modelling

Content:

• ADME properties:

• Absorption

• Distribution

• Metabolism and Excretion

• Non-linear Pharmacokinetics

• Designing Dose Regimens

• PK/PD Modelling

Part I: Rational Drug Design

Introducing the computer-assisted and experimental methods used in rational drug designand detailing both the ligand-based and structure-based approaches. Part II: PK/PD modelling

Part II: PK/PD modelling

Introducing the students to the concept of mathematical modelling in pharmacokinetics and pharmacodynamics to describe and predict the time course of drug effects under various conditions.

Courses and practical exercices illustrated by applications from the literature.

Contribution au profil d'enseignement

Introducing different aspects of rational drug design and of the pharmacodynamic and pharmacokinetic properties of drugs

Contacts

Campus Plaine bâtiment BC niveau 4 1C4.104 mprevost@ulb.ac.be

Campus

Plaine

Méthode(s) d'évaluation

• Autre

Autre

Mark based on:

• Oral exam in two parts: on the RDD and on the PK/PD modelling

• Written report on the practical exercices

Construction de la note (en ce compris, la pondération des notes partielles)

oral exam: 80%

written report: 20%

Langue(s) d'évaluation

• français
• anglais