Whether you are at work, at home or on a trip this summer, you can stay informed about the latest software tools of SimBioSys. Three of our products: CLiDE, eHiTS and ARChem, will be showcased in rotation on our weekly seminar series. Join us for these one hour online sessions given every Thursday at noon, EDT.
Starting July 14th we presented CLiDE (Chemical Literature Data Extraction) office tool - which can extract chemical structures embedded in PDF files, Word documents, JPEG and TIFF files, and other document and picture formats. CLiDE is a productivity and convenience tool, it saves the time and trouble of copying useful, and often complex structures from an image into a chemical editor or an e-lab notebook. It is useful for your everyday work, as well as for creating chemical knowledge-bases from journal articles, patents, and web content. (http://pubs.acs.org/doi/abs/10.1021/ci800449t)
There will be two more sessions for CLiDE:
* Thurs., Aug 4, 12 noon EDT
* Thurs., Aug 25., 12 noon EDT
On July 21st we presented eHiTS and its utilities (LASSO, CheVi, Score and Tune) for molecular docking and virtual screening. With its exhaustive conformational search, automated protonation state handling mechanism, and a tunable scoring function eHiTS provides one of the top-performing algorithms in the field: “the fastest” , “the most accurate” , and “the easiest to use with automated protonation/tatutomerization assigments” .
There will be two more sessions for eHiTS
* Thurs., Aug 11, 12 noon EDT
* Thurs., Sep 1., 12 noon EDT
On July 28th we presented ARChem, the newest tool to help organic chemist with synthesis planning. Synthetic chemists in industry nowadays face an enormous challenge: to develop novel chemicals, faster, safer, greener and cheaper. In order to solve this multi-dimensional problem most chemists make some use of reaction databases but these are most helpful when the synthesis of the target entity has already appeared in the literature.
ARChem Route Designer is a tool which goes well beyond this and is a computer system designed to support the organic synthetic chemist in the planning the synthesis of novel as well as known compounds. Its features include:
* reaction rules generated by automated mining of large reaction databases
* application of those rules on-the-fly in a retrosynthetic fashion to convert a novel chemical target all the way to readily available starting materials
* display of information from multiple resources (such as literature reactions from Reaxys (*), and starting materials from multiple vendors) in the system
* scoring the many alternatives based on various criteria (shortest path, highest yield, lowest material cost and other options)
There will be two more sessions for ARChem
* Thurs., Aug 18, 12 noon EDT
* Thurs., Sep 8., 12 noon EDT
The webinar sessions are live, and they provide you an opportunity to ask questions and receive immediate feedback. In case you missed the session you can always view its recording, or join us during the next session on the product of your interest.
Don’t miss out this opportunity, register now at:
We are looking forward to seeing you at our summer webinars!
posted by: Aniko
: Quote from Dr. Katie Simmons, University of Leeds, UK
: Quote from Dr. Mihaly Mezei, Mount Sinai School of Medicine, NY, USA
(*) Reaxys and Reaxys Data represented in ARChem Webinar is used with kind permission of the copyright owner Elsevier Properties SA.
Copyright 2010-2011 (c), Elsevier Properties SA, All rights reserved. Authorized use only. Reaxys(r) is a trademark owned and protected by Elsevier Properties SA and used under license.