SimBioSys’ 236th ACS meeting presentations
As with the majority of conferences we are always glad to have them over. This is not because they are not enjoyable. It is not because we don’t enjoy showing our latest and greatest offerings. It is certainly not because we don’t enjoy meeting with our users. Rather, every conference gives us new ideas and we are always keen to “get back to work”.
The ACS Philadelphia meeting was a little different for us than recent meetings. We were demonstrating our latest eHiTS and eHiTS Lightning capabilities but also two of our colleagues gave presentations on CLiDE and ARChem. Aniko Valko, the primary developer for the CLiDE Pro “optical structure recognition” application provided an overview of her latest developments in the Text Mining session hosted by Professor Alex Tropsha. It was a great session and provided an overview of different approaches to text-mining and, in our case, structure conversion. CLiDE remains the industry standard application for this purpose.(see URL: http://www.simbiosys.ca/science/presentations/2008-acs-08/abstract2.html)
Antony Williams, one of our collaborators, was asked to step-in and present the ARChem Route Designer talk in place of Professor Peter Johnson. ARChem is a retrosynthetic analysis software tool allowing the user to perform analysis back to materials available from reactant databases. Already in use at Fortune 500 pharmaceutical companies, and based on user feedback ARChem outperforms other retrosynthetic analysis tools. (see URL: http://www.simbiosys.ca/science/presentations/2008-acs-08/abstract1.html)
If you visited us at the SimBioSys booth thanks for stopping by. If you expressed your interest in getting more information about any of our products, we will contact you in the near future, additionally please
let us know if you need any white papers, presentations, demos or trial licenses for any of our tools. The list is given below as a reminder.
* ARCHEM - retrosynthetic analysis from available reactant databases
* CAESA - retrosynthetic, synthetic accessibility tool
* CLiDE Pro - a neat document processing tool to convert images into chemical structures
* LASSO - a neural network based discovery tool for discerning actives from inactives (screen one million compounds in a minute)
* eHiTS/LASSO - train an neural net pre-filter of compounds that bind or are active and do high throughput docking
* eHiTS Lightning - dock a ligand with average speeds of 6-seconds per ligand and an average RMSD of 1.3 A. - on a Sony PlayStation3 employing the latest CPU technology from IBM
* SPROUT - structure based ligand design and synthetic complexity analysis package
SimBioSys’ ACS presentations have been just posted at: http://www.simbiosys.ca/science/presentations/index.html
please click on the “get-involved” link if you would like receive further scientific news from SimBioSys.
posted by Aniko
August 25th, 2008 at 6:19 pm
[…] Gristmill: The environmental news blog | Grist wrote an interesting post today onHere’s a quick excerpt As with the majority of conferences we are always glad to have them over. This is not because they are not enjoyable. It is not because we don’t enjoy showing our latest and greatest offerings. It is certainly not because we don’t enjoy meeting with our users. Rather, every conference gives us new ideas and we are always keen to “get back to work”. The ACS Philadelphia meeting was a little different for us than recent meetings. We were demonstrating our latest eHiTS and eHiTS Lightning capabil […]