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Titre

Design drugs with a computer !!COURS COMPLET!!

Dates

31 octobre et 1er novembre 2018 / 9.15- 17.00

Organisateur(s)/trice(s)

Dr Antoine Daina, Institut suisse de bioinformatique (ISB)

Intervenant-e-s

Dr Antoine Daina, ISB

Dr Vincent Zoete, ISB

Description

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

Lieu

CMU, room B00.0702 / rez-de-chaussée du nouveau bâtiment au CMU

Information


Design Drugs with a Computer, Doctoral School
UNIGE, CMU B00.0702, Oct 31 – Nov 1, 2018
Tentative Agenda, November 27-28, 2018

Wed, Oct 31 morning
9.30AM

1.   Introduction to (computer-aided) drug design and molecular recognition
Use of UCSF chimera
to analyze of protein-ligand complexes.
Wed, Oct 31 afternoon
2.   Introduction to molecular docking        Ligand-protein docking with AutoDock
Vina
Thu, Nov 1 morning
3.   Introduction to molecular screening    Ligand-based virtual screening with
SwissSimilarity
4.   Short introduction on target prediction of small molecules
Use of SwissTargetPrediction to perform reverse screening.
Thu, Nov 1 afternoon
5.   Introduction to ADME, pharmacokinetics, druglikeness.
Estimate physicochemical, pharmacokinetic, druglike and related properties with SwissADME
6.   Short introduction to bioisosterism      Use of SwissBioisostere to perform bioisosteric
design

Places

10

Délai d'inscription 17.04.2018
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