Stereochemistry in ARChem, and the state of CADD during the ACS meeting in San Diego

We would like to invite you to two events that will take place during the ACS national meeting in San Diego later this month. The first is a talk describing a significant and highly anticipated development in our retrosynthetic analysis project, ARChem, and the second is a special symposium, cosponsored by SimBioSys and co-organized by one of us, reviewing the state of the art and the future of computer-aided drug design.

The introduction of stereochemistry capabilities in ARChem is very significant. Most of the other synthesis design tools, and until recently, our own automated retrosynthetic analysis system ignored any stereochemistry in the target molecule, and likewise, the reaction rules in ARChem did not include any stereochemical information, yet most of the molecules in the pharma industry today include at least one stereocenter. In a CINF symposium, Professor A. Peter Johnson will expose, for the first time, the various facets of stereochemistry in ARChem, including: representation and perception of stereogenic types, representation of streochemical reaction rules and strategies, stereochemical reaction searching and example extraction, and enantioselective rule application. Examples of the retrosynthetic analysis of stereochemically complex targets will be given to demonstrate the new capabilities of the system:

Title: Advanced reaction searching: A comprehensive treatment of stereoselctivity in reactions
Date/Time: Tuesday, March 27, 2012 - 03:45 PM
Location: San Diego Convention Center, room 27A
http://abstracts.acs.org/chem/243nm/program/view.php?obj_id=122967

SimBioSys is also a proud sponsor of a special session that will bring together thought leaders from the industry and the academia who are at the forefront of drug discovery to discuss the role computational methods have been playing in the field and the expectations for the future. 8 talks will feature opinionated accounts of the state-of-the-art in different sub-disciplines (e.g. QM methods, docking, MD simulations etc), and will describe the strengths and shortcomings of the methods in real life scenarios. The session is organized by our own, Orr Ravitz with Chris Corbeil from CCG and Jason Cross from Cubist, and is guaranteed to be a fascinating event.
Title: Computer-Aided Drug Design: Hopes, Reality and Prospects
Date/Time: Monday, March 26, 2012; 8:15 - 11:35 am & 1:00 - 4:30 pm
Location: San Diego Convention Center, room 27A

If you would like to meet Orr Ravitz and/or Peter Johnson and discuss our tools, learn about our research projects, pursue collaborations or simply say hi or get to know us, please contact us in advance or during the meeting by email or by phone.

Have a wonderful spring meeting in sunny California!

2 Responses to “Stereochemistry in ARChem, and the state of CADD during the ACS meeting in San Diego”

  1. Howard Says:

    Wow. You finally have incorporated steriochemistry into ARChem. This is fantastic. Hopefully the response from users is encouraging.

  2. Aniko Says:

    SimBioSys’ presentations from the 243rd ACS meeting are now posted at
    http://www.simbiosys.com/science/presentations/2012-03-acs/

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