Design Drugs With a Computer

26 and 27 november 2024, 9 :00-12 :00 and 13 :00-17 :00

Dr Antoine Daina, Institut suisse de bioinformatique (ISB)

Dr Antoine Daina, ISB Dr Vincent Zoete, ISB

Employing computing resources algorithms and 3D visualization to rationally design novel molecules that activate or inhibit the function of a therapeutically relevant protein became a key element of any industrial or academic drug discovery projects. Computer-assisted drug design (CADD) aims at generating rational ideas about how to create or modify the molecules and at helping to promote the most promising drug candidates at each stage of the process, from early hit finding to late preclinical development. The objective of this two-days workshop is two-fold: i) Providing the necessary theoretical background and an overview of existing software and databases in order to ii) let the participant himself discover, design, optimize and evaluate novel active virtual molecules by two different approaches (based on freely available web-based tools developed by the Molecular Modeling Group at the Swiss Institute of Bioinformatics). The final goal is for non-expert participants (being pharmacist, biologist, chemists, physicist or MD) to acquire the right technical skills to achieve basic drug design tasks on whatever computer connected to the Internet with enough theoretical background to interpret the outputs and make them relevant outcomes in any project involving biological activity of small molecules.

UNIGE, CMU, room A04.2711

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