[BBC] Invitation_"Schrödinger_seminar"

[Prevost Martine]

INVITATION "Schrödinger seminar"

The Application of Recent Advances in Biomolecular Modeling to Drug
Discovery Problems

***

Dear Colleague,


We are pleased to invite you to attend a Schrödinger seminar to take place
on Wednesday October 21st, 2009 at the Université Libre de Bruxelles,
http://www.ulb.ac.be/

Language: English


Organizers: The seminar is jointly organized by Dr. Martine Prevost,
Structure and Function of Membrane Biology Laboratory at the Université
Libre de Bruxelles (http://sfmb.ulb.ac.be/index_uk.html) , and Schrödinger
Inc. (http://www.schrodinger.com/)

Schedule

The seminar is divided up into two sessions:

- A morning session with presentation of case studies highlighting the use
of key techniques such as loop refinement, protein flexibility in ligand
docking via «Induced Fit Docking », detection of multiple binding modes in
ligand-based design, QM/MM methods and the exposure of the XP scoring
function to identify key protein/ligand interactions for lead optimization.

- The afternoon session will provide an opportunity for introductory demo on
the use of Schrödinger software and for direct interaction with Schrödinger
Application Scientist.

Registration

Participation is free of charge, but we kindly ask you to register by
contacting me (katia.dekimeche at schrodinger.de) at your earliest convenience
as seats are limited.

Who Should Attend?

The Seminar is suitable for attendees with varying backgrounds, from those
with little experience of the use of computational techniques wanting to
learn more about their potential impact on drug discovery, through to
practicing computational chemists wanting to learn more about the use of
recent advances in the Schrödinger suite and take advantage of the
introductory training and direct contact with Schrödinger scientists.


Agenda

9:00        Welcome & Coffee

9:30        General presentation of the Schrödinger suite with a focus on
the application of key computational techniques to real world problems

·         Modeling and Simulation

o   The use of active site characterization tools to exploit regions of the
binding site and optimize ligand interactions

o   The use of improved loop refinement to build missing information

·         Structure Based Design

o    Use of Docking methods with a focus on the Induced Fit Docking
procedure to explore protein flexibility involved in the P38 DFG in/out loop
movements

o   The use of fragment docking and exposure of the Glide XP scoring
function to elucidate key interactions in 1kv2 structure

·         Ligand Based Design

o    Use of ligand based pharmacophores methods with a focus on multiple
binding mode detection techniques to identify the two binding modes in P38
DFG in/out in the absence of protein data


12:30     Lunch


13:30     Demo

·         Short introduction on QM and QM/MM methods

·         How to get started with Maestro

o   Importing, exporting

o   Concept of the Project (Project Table)

o   Tools bar and Short-cut

o   Protein and Ligand Preparation

o   Recap of Interface for Morning Applications

o   Job submission, job monitoring

o   Analysis tools

o   Help and Documentation Videos Webinars

·         How to automate Schrödinger workflows using KNIME or Python


15:30     Questions/Answers


16:30     END


Thank you and we look forward to welcome you there!

Kind Regards,


Katia Dekimeche

Senior Account Manager, Academia and Government


Schrödinger

T:    +33 1 46 55 85 17

M:  +33 6 74 50 63 55

F:    +33 1 70 24 86 78

katia.dekimeche at schrodinger.de

http://www.schrodinger.com <http://www.schrodinger.com/>

__________________________________________________________


Siège de la société /Registered Office: Schrödinger GmbH, Dynamostr 13,
D-68165 Mannheim

Directeur Général/Managing Director:  Dr. Jörg Weiser

Numéro d’immatriculation/Commercial Register: HRB 9583 , Tribunal
d'instance: Mannheim

--------------------------------------------
  Martine Prévost
  Structure et Fonction des Membranes Biologiques 
  CP 206/2
  Université Libre de Bruxelles
  Bld du Triomphe
  B-1050 Bruxelles
  Belgium
  Phone : 32-2-650 2049
  Fax   : 32-2-650 5382
  E-mail: mprevost at ulb.ac.be
--------------------------------------------