We are less than one week away from catching our flights out west to the beautiful Salt Lake City and our time at another American Chemical Society meeting. We will of course do what vendors do and meet with our users, spend time in our booth #316, and have friendly exchanges with those other players in our domain. As readers of this blog will be aware that one of our primary areas of research is of course docking. It is no secret that SimBioSys operates in a highly competitive environment. Over the years many academic and commercial groups have done excellent work in innovating new methods in the world of docking. In parallel we have been delivering our own innovative contributions to this area, and this fact is strongly manifested in the high visibility of the company in the technical program of the 237th ACS meeting: a total of seven presentations will be delivered by SimBioSys scientists.
If you’ve been watching this blog you will have seen that we were the first to deliver a working docking solution on a Cell processor <http://www.simbiosys.ca/ blog/?s=cell> (either the PlayStation PS3 or on the IBM Cell Processor Blades). We also developed a novel scoring function, that works well with our exhaustive, fragment based eHiTS docking engine <http://www.simbiosys.ca/blog/2009/03/10/ fragment-pose-prediction-and-score-rmsd-correlations/>. We delivered the LASSO approach <http://www.simbiosys.ca/ehits_lasso/index.html> to examine 3D ligand activity surfaced-based similarity. We continue to do fundamental research (e.g. in scoring) to improve the scientific algorithms underlying our software. We are driven by delivering to our users the best algorithms, most appropriate workflows and simply the best tools for docking.
Driven by our science we are motivated to present our work at conferences such as the ACS meeting. With this in mind we submitted a number of talks to present. The list is below and includes our work on fragment based applications of eHiTS and SPROUT, the eHiTS speedup on the Cell platform and the new scoring function of eHiTS, as well as CAESA - the retro-synthetic scoring function. In addition SimBioSys will exhibit all of these software tools at Booth# 316. Our applications scientists Danni Harris, and our chief scientist & founder, Zsolt Zsoldos, and Peter Johnson, we will be delivering a total of seven presentations. That’s a lot of presentations even for a company 5 times our size. If you’re at the ACS please contact us to set up a one-on-one meeting with our scientists for scientific discussion and consultation. If you aren’t there we will post the presentations onto our website, here: http://www.simbiosys.ca/science/presentations/2009-03-acs/
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COMP 1
Session: Advancing Computational Chemistry through High-Performance Computing: From the Workstation to Petascale and Beyond: Michael Dewar Memorial Symposium
Sunday, March 22, 2009 from 8:30 AM to 9:10 AM; SPCC — 257, Oral
“Docking performance accelerated 30-50 fold on the Cell/BE processor”
Presenter: Zsolt Zsoldos, See abstract
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CINF 044
SESSION: Library Design, Search Methods and Applications of Fragment-based Drug Design
Tuesday, March 24, 2009 from 10:10 AM to 10:40 AM; SPCC — 254 A, Oral
“Fragment based docking and linking engine of eHiTS”
Presenter: Zsolt Zsoldos, See abstract
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CINF 063
SESSION: Adaptive Scoring Functions
Wednesday, March 25, 2009 from 10:00 AM to 10:35 AM; SPCC — 254 A, Oral
“eHiTS scoring function”
Presenter: Zsolt Zsoldos, See abstract
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COMP 208
SESSION: Drug Discovery
Thursday, March 26, 2009 from 8:30 AM to 9:00 AM; SPCC — 258, Oral
“eHiTS: Docking and scoring ligand/target interactions to give good score-rmsd and ic50 correlations in in silico high throughput screening”
Presenter: Danni Harris, See abstract
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CINF 033
“Computational tools for fragment based drug design”
Monday, March 23, 2009 Salt Palace Convention Center — 254 A, Oral; 1:35 PM
Presenter: A. Peter Johnson, See abstract
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COMP 214
Computational approaches to antibacterial and antimalarial hit finding”
Thursday, March 26, 2009 Salt Palace Convention Center — 257, Oral, 1:00 PM
. Presenter: A. Peter Johnson, See abstract
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CINF 073
“Scoring synthetic feasibility: A very different problem”
Wednesday, March 25, Salt Palace Convention Center — 254 A, Oral, 4:05 PM
Presenter: A. Peter Johnson, See abstract
One additional exciting presentation will be presented by Peter Johnson for our partner Elsevier. Prof. Johnson will be a guest speaker at the Elsevier’s ACS launch of Reaxys, a new Innovation from CrossFire Beilstein:
where: Special Events Pavilion, ACS exhibition hall,
when: Tues, Mar 24, between 2:00 pm and 3:30pm
title: “An introduction to Reaxys - the workflow solution for synthetic chemistry”
See more about this event at the Elsevier web-site: http://www.info.reaxys.com/event
