CCL: Call for Papers fall ACS Boston 2010

The organizers would like to invite the submission of abstracts for several talk openings in the following symposium.


"Docking and Scoring:  What have we learned and where are we now?"

Session 1 (half day): Learnings from docking & scoring evaluations with a pharmaceutically relevant data set
For the past five years, docking & scoring program developers and application scientists have been invited to the GlaxoSmithKline (GSK) Collegeville, PA site to evaluate their software on GSK proprietary data sets.  During this session some of those who took up the offer will share their insights from running evaluations on these sets without knowing the conformations or affinities of compounds ahead of time.  They will share learnings towards improving their docking & scoring software.

Session 2 (half day): Computational Approaches for Fragment Screening

The chairs of the session are seeking abstract submissions in the area of computational approaches for fragment screening.  We are especially interested in fragment pose predictions with RMSD or other applicable metric computed for docked fragments (where the molecular weights of the fragments are <250 Daltons).  Additionally, presentations will be considered which focus on enrichment - ROC or BEDROC values should be included if appropriate.  Analysis centering on diversity of actives retrieved (i.e. scaffold hopping) is of interest.

Session 3 (full day): A Review of Docking Programs
A 2004 symposium at the Philadelphia ACS meeting featured a day of overview presentations by the developers of a large number of docking algorithms.  In an effort to find out what has changed in the last six years we are organizing a day long review of docking programs.  Instead of an overview we are requesting that algorithm developers spend 15 minutes describing the new features in and improvements to their algorithms over the last six years.  The last 10 minutes of the presentation will focus on algorithm performance for two tasks against public data sets.  The first task will be binding mode prediction against the 85 structures in the Astex data set.  The second task will be virtual screening performance against the DUD data set.  There will be two speaking slots that are open for abstract submission.  The remaining speaking slots will be by invitation.

There are 2 to 3 speaking slots in Session 2 and two speaking slots in session 3.  The abstract submission deadline is March 30.




Please go to and login with your ACS ID.  If
you do not have an ACS ID, please follow the 'Registering is easy'
link below the login boxes to get an ACS ID.

Once you have logged in:
- Under the 'Submission' heading click on the 'Create New Abstract' link.
- This link takes you to a listing of all the Divisions.  Click the
blue box next to COMP to see all of the symposia being organized by
- Click on the "The PDB and Chemistry (Oral)' entry.  This highlights the "The PDB and Chemistry" Symposium.
- Click the 'Save' button under the list to move to the 'Instructions' page.
- Go to the bottom of the 'Instructions' page and click the 'Next' button.
- Enter your author(s) and institution(s) information, title, and abstract.

- Follow the detailed directions


There is the ability to include Figures and Tables, and you can edit your abstract after it is submitted.


Most Sincerely,


Neysa Nevins, Georgia McGaughey and Gregory Warren