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[Computational-biology] Call for Speakers: CHI's Structure-Based Drug Design

Jim Prudhomme via comp-bio%40net.bio.net (by jprudhomme from healthtech.com)
Mon Oct 20 13:21:20 EST 2008


Cambridge Healthtech Institute's Ninth Annual 


June 4-5, 2009 | Royal Sonesta Hotel | Cambridge, Massachusetts 


Submit a speaker proposal  at www.healthtech.com/sbd/es.aspx

Deadline for submission: November 9, 2008


In this program, we wish to highlight some recent breakthrough stories and
successes using SBDD driven by medicinal chemistry, 
computational and biophysical approaches. We are especially interested in
presentations of "unpublished work" that document recent 
breakthroughs in the following areas:


= Case Studies that can be disclosed: "role of SBDD in the identification
and development of

   hit and lead candidates," as told by Medicinal Chemists and Modelers 

= The "Med Chem" perspective - multi-property optimization and its parallel
role with SBDD 

= Considerations of physicochemical and ADME compound properties (hERG, CYP

   based on X-ray structures

   - Considerations of in vitro versus in vivo pharmacological compound

   - Compound design: marrying chemical and biological space 

= Computational approaches

   - Novel (uses of) computational methodologies: ab initio/QM virtual
screening, treatment of 

     protein flexibility, homology models, QSAR, etc.

   - Virtual screening and docking

   - Fragment based screening and DeNovo design methods

   - Pharmacophore modeling 

= Protein-ligand interactions

   - Prediction of ligand-target affinity: free energy calculations,
MM/PBSA, scoring functions,


   - Solvation effects with implicit or explicit water models

   - Can covalent inhibitors bring something new?

   - Calculations of protein reorganization energy and ligand strain 

= Role of binding site water molecules

   - Use of explicit water information in lead optimization

   - Water contributions to binding specificity 

= Incorporating kinetic data into structural models

   - The importance of k_on and k_off; driving efficacy by turning either
k_on or k_off

   - Computational modeling of kinetic behavior 

= Application of biophysical approaches

   - Determination of structure of protein-ligand and -protein complexes:
X-ray Crystallography

     and NMR

   - Determination of protein-ligand affinity: MS, SPR, NMR, ITC 

= Novel target space: validation and drugability 

= New directions in SBDD: membrane bound proteins, ion channels, GPCRs 


All proposals are subject to review by the Scientific Advisory Committee to
ensure the overall quality of the conference program. 
Deadline to submit a speaker proposal is November 9, 2008.

For more information, please contact: 

Micah Lieberman

Executive Director, Conferences

Cambridge Healthtech Institute

250 First Ave, Suite 300

Needham, MA 02494

Tel: 541-482-4709

E-mail: mlieberman from pharmaseries.com



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