Visit us at the ACS Fall 2010 Conference & Exhibition in Boston, MA
August 22-25, 2010
Booth #942
Boston Convention & Exhibition Center
Accelrys & Symyx have merged! Join us at the annual ACS Fall 2010 Conference & Exhibition in Boston, MA, August 22-25, 2010 where we will be exhibiting for the first time as a combined company. Stop by booth #942 to learn more about the merger and how find out how we can help you streamline workflows, reduce operating costs and increase potential for innovation. Meet with our product experts who will be showcasing the latest developments in Pipeline Pilot, Discovery Studio, Materials Studio, DiscoveryGate and the Symyx Notebook by Accelrys.
Learn how these products are being used to solve R&D challenges by attending the following talks and workshops:
Wednesday, August 25, 2010 02:30 PM Location: Boston Convention & Exhibition Center Room: Room 155
Dr Keith T Taylor, Dr William L Chen, Brad D Christie, Joe L Durant, David L Grier, Burt A Leland, Jim G Nourse. Symyx Technologies Inc, San Ramon, CA, United States
In this paper we will discuss the benefits and disadvantages
of the current approaches for storing biological sequence information.
We have developed a hybrid representation that uses the
compactness of the sequence, together with the detail of chemical connectivity
information for modified regions. It represents standard residues with
substructure. All instances of the same residue are represented by a single
template. This hybrid approach is compact and scalable.
We have developed a converter that takes a UniProt format
file extracts the sequence information and derives the modifications producing
an SCSR record. The SCSR is encoded as a molfile and registered into a Symyx
Direct database. Duplicate checking, exact matching - with and without the
modifications -molecular weight calculation, and substructure searching are all
available with these structures.
We are using this representation for peptides,
oligonucleotides, and we are now extending it to oligosaccharides. Non-natural
residues can be included in an SCSR.
In today's highly competitive landscape, we're all asked to do more with less. This drives us to seek and use modern methodologies to help us succeed. Computational techniques in Chemistry have been evolving rapidly over recent years, therefore it is critical to keep abreast of new offerings. In this workshop, we will be showcasing various techniques used in the design of lead candidates in drug discovery. We will also emphasize the benefit of having an extensible platform as well as a suitable environment to carry out calculations, communicate with your colleagues, and promote new ideas within your organization.
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