Chemical Information Bulletin, Volume 54, Number 2, Fall 2002 Page: 45
60 p. ; 28 cm.View a full description of this periodical.
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searchers. With the advent of inhouse and online
browser based information retrieval tools, a new
generation of information users has arisen -
scientists, who formerly relied on IPs for their
searching requirements. To encourage these new
users, intuitive, user-friendly interfaces have been
created, which have further raised the expectations of
both old and new users. This paper will examine
attempts to bring the older, code-based systems into
the internet era with new user-friendly tools and
interfaces.
67 : Developing HT Information Systems, a
modular design. Steve Coles, Database
Applications Developer, Tripos Receptor Research,
Bude-Stratton Business Park, Bude EX23 8LY,
United Kingdom, Fax: +44 1288 359222,
stcoles@tripos.com
It is possible to develop information systems for
high-throughput design, chemistry, analysis and
purification by incorporating a modular approach
using best of breed scientific and information
technologies. Working iteratively in close
collaboration with users of the system it is possible to
streamline integration projects, reconcile process
issues, and provide customer-facing support. A
modular approach encapsulates domain knowledge,
permits easier introduction of new modules and
increments, and can be shared between different
applications
68 : Automating Library Design. Mark J.
Duffield, and Kevin Daniels, EST Lead Informatics,
AstraZeneca R&D Boston, 35 Gatehouse Drive,
Waltham, MA 02451, Fax: 781-839-4580,
mark.duffield@astrazeneca.com
The library design process is generally performed
differently by every participant. Each chemist has a
number of "favorite" parameters with which to
evaluate a potential library. The process usually
involves a large number of manual steps including
the reformatting, collating, and integration of data
from disparate sources. This process is time
consuming and requires the chemist to perform
complex computing tasks, often across multiple
environments. The end result is that the chemist must
spend significant time away from the bench planning
their library. This session will summarize our work
in the area of streamlining the library design process
through automation. We will describe our library
design workflow and present the details of how we
have automated many of the steps in the process. The
chemist is now able to get the computational aspectsdone side by side with the actual synthetic work,
while maintaining control over the end result.
69 : On a new model for cheminformatics:
Learning the classes of compounds. Dmitry
Korkin, Faculty of Computer Science, University of
New Brunswick, 540 Windsor St., Fredericton, NB
E3B 5A3, Canada, dkorkin@unb.ca
We have outlined a radically new approach to
cheminformatics called ChemETS model. It is based
on the first general formalism for structural (or
symbolic) object representation and classification
proposed by us, called the evolving transformations
system (ETS) framework. The main central features
of the ETS framework are: 1) a new structural form
of class representation that can be constructed (and
modified) inductively and 2) a new structural form of
object representation, which incorporates the
constructive (or synthetic) history of object and is
directly related to the above representation of the
corresponding class of objects (containing this
object). I will first outline the basic principles of the
ChemETS model, together with the central problem
of inductive approach to cheminformatics and
computer-aided drug design (CADD). Then, I will
discuss the application of the ChemETS model to the
basic problems in cheminformatics and CADD, such
as virtual lead discovery, design and screening of
virtual combinatorial libraries of compounds, and
others. In particular will be discussed: construction of
the class of androgene-like compounds (based on a
small set of known androgenes), construction of the
new androgene-like compounds (based on the above
class representation), and the resulting classification
of compounds as either belonging or not to this class.
70: Choosing the proper grid resolution for cellbased
diversity estimation. Dmitrii N. Rassokhin,
and Dimitris K. Agrafiotis, 3-Dimensional
Pharmaceuticals, Inc, 665 Stockton Drive, Exton, PA
19341, rassokhin@3dp.com
Although cell-based methods are becoming
increasingly popular for diversity analysis, the choice
of grid resolution is still guided primarily by intuition
and lacks any theoretical or empirical support. Here
we present a systematic analysis of several typical
chemical data sets, and propose a simple technique
for identifying a suitable bin size for cell-based
diversity estimation using an algorithm inspired from
the field of fractal analysis. We demonstrate that the
relative variance of the diversity score as a function
of resolution exhibits a characteristic bell shape that
depends on the size, distribution and dimensionality
of the data set under consideration, and whoseCHEMICAL INFORMATION BULLETIN
45
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American Chemical Society. Division of Chemical Information. Chemical Information Bulletin, Volume 54, Number 2, Fall 2002, periodical, Autumn 2002; Philadelphia, Pennsylvania. (https://digital.library.unt.edu/ark:/67531/metadc5626/m1/47/: accessed April 19, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .