SimBioSys Blog

SimBioSys co-founders, Prof. Peter Johnson (UK) and Dr. Zsolt Zsoldos (Canada), along with our collaborator Dr. Sean Ekins (USA), delivered five talks at this past ACS meeting. They said that the meeting was a great opportunity to catch up with people they know and to meet new people. According to them, many of the other talks they attended were inspiring, and now, as they are making their journeys back home, their presentations are being posted here to share the science with you:

http://www.simbiosys.com/science/presentations/index.html

Peter Johnson et.al.: “Automated retrosynthetic analysis: An old flame rekindled”
view slides
http://www.simbiosys.com/science/presentations/2010-08-acs/ARChem_ACS_Boston_2010_final.pdf
Sean Ekins et.al.: “LASSO-ing potential pregnane X receptor agonists”
view slide
http://www.simbiosys.com/science/presentations/2010-08-acs/ACS2010_LASSO.pdf
Zsolt Zsoldos et.al: “How eHiTS solves the docking and scoring problems”
view slides
http://www.simbiosys.com/science/presentations/2010-08-acs/ACS2010_eHiTS_lessons.pdf
Zsolt Zsoldos et.al: “Scoring performance of eHiTS on the CSAR dataset”
view slides
http://www.simbiosys.com/science/presentations/2010-08-acs/ACS2010_CSAR_ehits_score.pdf
Zsolt Zsoldos et.al: “Protein-ligand docking on the Cell/BE processor with eHiTS Lightning”
view slides
http://www.simbiosys.com/science/presentations/2010-08-acs/ACS2010_HPC_ehits.pdf

posted by: Aniko

Only 10 days left to the upcoming ACS meeting in Boston (Sun Aug 21 - Thurs Aug 26), and most of the people attending are preparing their personal schedules: the must-go-lectures, the booths at the expo floor showing the latest and greatest technology, and the social networking and get-togethers.

SimBioSys will be there with no exception. We will be showcasing our latest product releases at booth: # 945. The focus will be on the new:
* ARChem 2010 release:
http://www.simbiosys.com/blog/2010/07/06/a-new-archem-release-integrable-more-efficient-and-better-performing/
* The upcoming CLiDE v 4.0 release that is currently in BETA testing - and shows significant improvement in recognition of chemical structures from PDF files and images.
* eHiTS, the exciting participant of the first CSAR benchmark exercise!

The science, algorithms and software design that are embodied in these products will be discussed in five different talks given by:

Zsolt Zsoldos:

COMP 25:
How eHiTS solves the docking and scoring problems
Session:Drug Discovery (08:30 AM - 11:45 AM)
Time: Sunday, August 22, 2010 09:30 AM
Location: Boston Convention & Exhibition Center
Room:Room 154

COMP 59
Protein-ligand docking on the Cell/BE processor with eHiTS Lightning
Session: Scripting & Programming
Time: Sunday, August 22, 2010 03:50 PM
Location: Boston Convention & Exhibition Center
Room: Room 157A

COMP 122
Scoring performance of eHiTS on the CSAR dataset
Session: The Community Structure-Activity Resource (CSAR) Scoring Challenge (09:00 AM - 11:50 AM)
Time: Monday, August 23, 2010 10:05 AM
Location: Boston Convention & Exhibition Center
Room: Room 157B

Peter Johnson:
CINF 42
Automated retrosynthetic analysis: An old flame rekindled
Session: The Journal of Chemical Information and Modeling’s 50th Anniversary Symposium
Time: Monday, August 23, 2010 - 11:40 AM
Location: Boston Convention & Exhibition Center
Room: Room 156A

Sean Ekins who has been collaborating with us in the past few months:
TOXI 4
LASSO-ing potential pregnane X receptor agonists
Session: General Papers
Time: Sunday, August 22, 2010 09:00 AM
Location:Boston Convention & Exhibition Center
Room: Room 252B

We hope you will find these talks interesting and that you will catch up with the SimBioSys researchers either following these presentations or at the booth. If you would like to schedule a meeting with us in advance please contact: aniko *at* simbiosys dot com

Have a great ACS meeting, and an enjoyable trip to Boston.
posted by Aniko