The organizers would like to invite the submission of
for several talk openings in the following symposium.
and Scoring: What have we learned and where are we now?"
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
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
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.
A Review of Docking Programs
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.
SUBMISSION OF ABSTRACTS:
Please go to http://abstracts.acs.org
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
- 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
There is the
ability to include Figures and Tables, and you can edit your abstract after it
Georgia McGaughey and Gregory Warren