CCL: Call for Abstracts: Using Waters Explicitly in Drug Discovery

 Sent to CCL by: "Veer  Shanmugasundaram"
 [Veerabahu.Shanmugasundaram[*]pfizer.com]
 Water molecules play an integral role in molecular-level biological processes.
 Substantial enthalpic and entropic energies can be associated with the
 displacement or bridging of even a single water molecule by a ligand in the
 binding process. However, the field of computer-aided drug design has largely
 neglected this important part of the thermodynamic binding process. Typical
 docking programs and empirical scoring functions either ignore the role of
 solvent or treat water as a continuous medium. Recent publications suggest that
 we can use computational methods to estimate in a qualitative and quantitative
 manner the role of water molecules in binding processes. In this symposium we
 plan to address the following topics:
 1. Thermodynamic characterization of explicit water molecules. For example,
 quantifying the energy associated with displacing or bridging a water molecule
 upon binding.
 2. Incorporating explicit water molecules into traditional modeling tools. For
 example, how to include water molecules into the docking process for pose
 prediction, virtual screening, and rank ordering compounds.
 3. Comparative analysis of solvation models for computing binding free energies.
 For example, when do implicit solvent models succeed and when do they fail due
 to the finite size, shape, and orientation of explicit water molecules?
 4. Analysis and use of water molecules from crystallographic structures. For
 example, when should we trust the position of a water molecule in a crystal
 structure? Why do crystal structures of the same target at similar resolutions
 often have very different numbers and locations of water molecules? Can we use
 computational tools to improve the process of placing water molecules during the
 crystal structure refinement process?
 We are organizing a mini-symposium that will bring together a diverse group of
 exceptional researchers who have made progress in incorporating waters
 explicitly in drug discovery. The aim is to highlight state-of-the-art research
 efforts with an emphasis on practical applications from laboratories in academia
 and industry.
 Symposium: Using Waters Explicitly in Drug Discovery
 Venue: 240th American Chemical Society National Meeting, Boston, MA
 Dates: August 22-26, 2010
 If you would like to submit an abstract to present your work in this
 mini-symposium, please contact one of us. The deadline for submitting abstracts
 is March 30th, 2010.
 Sincerely,
 Veer & Woody
 ----
 Veer Shanmugasundaram, Ph.D
 Antibacterials Chemistry/Discovery Technologies,
 WorldWide Medicinal Chemistry,
 Pfizer PharmaTherapeutics Research & Development,
 Eastern Point Road, Groton, CT 06340
 Tel:(860)686-9264
 Fax:(860)715-3149
 Email:Veerabahu.Shanmugasundaram=pfizer.com
 Woody Sherman, Ph.D
 Applications Science,
 Schrodinger Inc
 New York, NY 10036
 Tel:(413)323-0969
 Email:Woody.Sherman=schrodinger.com