Introducing MDL Screen
http://www.netsci.org/Science/Screening/feature03.html
High Throughput Screening Data Management
High throughput screening (HTS) is potentially the most promising new technology to be introduced to pharmaceutical and agrochemical discovery research in decades. However, to exploit the full
potential of HTS, research organizations must be able to manage the
very high volumes of data generated by this new technology; plus,
have timely access to accurate information, in order to make the
right decisions at the right time.
MDL SCREEN from MDL Information Systems, Inc., is a comprehensive, high-performance, ORACLE-based, client-server data management system. It is designed specifically with the functionality and flexibility required to manage information at every stage of the HTS process. Using MDL SCREEN, HTS workgroups can perform all their major data management functions, such as:
- Experiment design, validation, and decision control
- Screening plate handling, queuing, and tracking
- Runset creation and reporting
Modular and scalable in design, MDL SCREEN is easily customized to the needs of individual organizations and workgroups, which makes it the most appropriate solution for HTS data management in environments ranging from multinational life science enterprises to start-up biotechnology firms.
MDL SCREEN in the HTS Process
The HTS process may be viewed as a giant funnel into which hundreds of thousands of sample compounds are poured--in the hope of discovering promising leads. The process involves several stages at which the compounds are tested and the most promising ones advanced to the next level of testing. But to make the right decisions, researchers need:
- Access to all appropriate information in an intuitive, easy-to-use format
- Confidence that the information being analyzed is accurate and timely
MDL SCREEN can make the HTS process flow smoothly by helping researchers with the management of the tasks involved and the data generated at every stage.
- Experiment Design
- MDL SCREEN's intuitive user interface makes easy this first and
most important step in the HTS process. Complex tasks such as,
configuring layouts for the master and dose-response plates,
setting calculations and activity scoring values, defining control
and hit thresholds, and recording details of the QSAR procedure are
made easy by MDL SCREEN.
- Sample and Plate Handling
- Using MDL SCREEN, researchers can save time by hooking up
directly to the corporate compound and inventory databases to
locate samples for experiments. In addition, MDL SCREEN can be used
to create master, daughter, and assay plates, and to closely
monitor key information for the life of the plates.
- Plate Queuing
- MDL SCREEN allows researchers to track plates by assays
performed. Each plate is queued to some or all active assays and at
the end of the run, removed from the queue. The data compiled is
archived. As new assays come online, researchers decide which
plates to queue, based on the information they have.
- Runset Creation
- When it comes to screening, plates received from collaborators
or other departments are often given priority over plates from a
commercial source. MDL SCREEN makes it easy for researchers to set
priorities when selecting plates for a runset.
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- Assay Validation
- Before releasing results of an assay within the organization,
or making decisions about a sample's future, researchers need to be
absolutely sure that the assay did indeed run within specification.
MDL SCREEN offers several different views of the data--such as a
graphical and a tabular view of a summary of the control results
for a runset--that are helpful in identifying and isolating
anomalous results. In addition, researchers can transfer result
data to other software for custom analysis.
- Decision Making
- With the validity of the assay established, researchers can use
MDL SCREEN's flexible, customizable, sample decision interface to
bring together and view a wide variety of data--all at once. They
can even choose the view format they find most conducive to
understanding the observed bioactivity of a sample and making
decisions about its future. Information used in such analysis can
include: assay results; preset calculations; plate level activity;
chemical structures from MDL's ISIS (Integrated Scientific
Information System)--client-server-based chemical information
management software; enumerated or generic structures from
combinatorial chemistry programs; chemical properties from the
corporate registry; and biological data from ORACLE and other
databases. Also, MDL SCREEN maintains a detailed audit trail of all
activities that affect samples or data, so researchers can always
go back and review their decisions, if necessary.
- Data Security
- MDL SCREEN uses ORACLE security and access control to assure
that non-validated assay data is hidden from all except the person
directly responsible for the assay. This gives the individual
researcher in a shared environment the opportunity to review
results and exclude suspect data, before releasing data to the rest
of the organization.
MDL SCREEN in the HTS Environment
MDL SCREEN is designed for both flexibility and high performance. Its modular design and an open architecture make it possible for MDL SCREEN to operate in a wide variety of environments and to integrate smoothly with an organization's existing chemical information systems, including organizations which:
- Use existing chemical registration systems to store chemical structure and other information for integration with biological results.
- Procure samples both individually, and preloaded on 96 well plates from commercial suppliers as well as collaborators. (These samples include natural products, combinatorially generated compounds and mixtures, intentional mixtures, or discrete samples from synthetic chemistry.)
- Share samples and plates among different locations.
- Distribute assay results throughout the organization.
System Requirements
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