Chemical Information Bulletin, Volume 58, Number 2, Fall 2006 Page: 56
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products or compounds that exhibit biological activities
gains increasing interest. We will discuss some
prerequisites and new developments in the field of
chemical ontologies as well as possible applications. In
particular, OntoChem has developed technologies that
address problems of 2D and 3D searches in very large
chemical databases, potentially containing several
trillions of compounds. Thus, we have used validated
chemical reactions and accessible starting materials to
construct very large databases of synthetically
accessible, drug-like compounds for in silico screening.
The presentation will also expand on our novel 2D
topological descriptor technology for substructure and
similarity searching, classifying chemical reactions and
compounds - providing a framework for a future
chemical knowledge system.
CINF 103 Open-standards based IT integration in
Life Science research: From present to future.
Carsten Stauffer, Frank N. Penkert, Karsten Tittmann,
and Heinz Rakel, Science & Technology, Bayer
Business Services GmbH, Olof-Palme-Str. 15,
Leverkusen 51368, Germany, Fax: ++49-214-41497,
carsten.stauffer@ BayerBB S.com
Bayer Business Services Science & Technology is for
many years the main research IT department within the
Bayer group. These years of experience and continuous
development and appliance of research IT systems have
largely increased the knowledge in IT technology,
research processes and ways to combine these. This
presentation shows the current state of integrating
cheminformatics applications within Bayer using the IT
landscape of Bayer's Pharma research unit and its two
key components, the central structure warehouse and
the electronic lab notebook, as example. It then goes
beyond the current state to show the current steps
towards open standards based IT integration and
concludes with a mid-term vision, for which already
now internal research projects are laying the
foundations. The overall key for success is the
availability and usage of open and flexible standards for
interfacing and linking the different applications, which
within Bayer has already been achieved to a large
extent, but which is still in early stages when also trying
to access external data sources.
56CINF 104 Classification of organic and bioorganic
reactions with MOLMAP
physicochemical descriptors. Joao Aires-de-Sousa,
Sunil Gupta, Diogo A. R. S. Latino, and Qing-You
Zhang, REQUIMTE and Department of Chemistry,
New University of Lisbon, campus FCTUNL, 2829516
Caparica, Portugal, jas@fct.unl.pt
Automatic classification of organic reactions is of
high importance for the analysis of reaction
databases, reaction retrieval, reaction prediction, or
synthesis planning. In Bioinformatics, the
reconstruction of metabolic pathways from genomes
requires the classification of enzymatic reactions.
Encoding chemical reactions with physicochemical
parameters has the potential to account for the
influence of electronic effects on reactivity. We have
developed MOLMAP molecular descriptors that
encode physicochemical properties of the bonds
present in a molecule. In a chemical reaction, the
difference between the MOLMAP of the products
and the MOLMAP of the reactants represents the
structural changes operated by the reaction. This is a
numerical fixed-length representation of a chemical
reaction that does not require explicit assignment of
the reaction center. We show how MOLMAP
descriptors are used for the classification of chemical
reactions. Their application is demonstrated for
assigning EC numbers to enzymatic reactions, and
for estimating reaction likelihood.
CINF 105 Following the road step by step: A new
reaction database-driven tool for stepwise
retrosynthetic analysis. Christof H. Schwab, Bruno
Bienfait, and Johann Gasteiger, Molecular Networks
GmbH, Naegelsbachstrasse 25, D-91052 Erlangen,
Germany, Fax: (+49) 9131 815669, schwab@molnet.comThe synthesis of new compounds is a quite time
consuming and cost expensive task. The need to
search and evaluate alternative synthetic paths is a
mandatory step before going to the lab. Searching in
reaction databases may provide some information
about how a compound can be synthesized but often
fails if the target is not present in the database. We
present Retrosynthesis Browser, RSB, a novel, webbased,
easy-to-use tool for the stepwise retrosynthetic
analysis of a given target compound. RSB scans
reaction databases to suggest new synthetic routes
and simultaneously searches in catalogs of available
starting materials for the proposed precursors.
Furthermore, it provides the corresponding published
reaction data for each suggested synthetic step. Due
to the rather general definition of reactivity, it is able
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American Chemical Society. Division of Chemical Information. Chemical Information Bulletin, Volume 58, Number 2, Fall 2006, periodical, Autumn 2006; Philadelphia, Pennsylvania. (https://digital.library.unt.edu/ark:/67531/metadc4981/m1/58/: accessed April 25, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .