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Upcoming Meeting - April 26, 2012 |
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| Venue |
Harvard Faculty Club (free parking and meeting room)
Theatre Room, 20 Quincy St., Cambridge, MA 02138
617-495-5758 |
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| Agenda |
5:30pm-6:30pm |
Socializing (Cash Bar) |
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6:30pm-7:30pm |
Dinner ($30.00, or $25.00 for students and post-docs) |
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7:30pm-7:45pm |
Business meeting |
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7:45pm-8:30pm |
Presentation and Q&A (open to the public) |
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8:30pm-9:00pm |
Wrap-up and Departure |
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| Notes |
(1) Complimentary parking will be available upon request (up to 20 spaces available) |
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(2) CCG will be conducting workshops earlier during the day at the same location
(09:00 AM - Structure-Based Drug Design: Ligand optimization in the pocket & 1:00 PM - Protein Modeling:
Structure preparation | Loop grafting | Conformational searching). For those interested in attending, registration
is open at www.chemcomp.com/workshops.htm
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| Title |
KNIME - Integrating Data, Tools and Science and Interfacing MOE and KNIME |
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| Speakers |
Bernd Wiswede, KNIME.com AG
and Alain Deschenes, Chemical Computing Group |
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| Abstract |
KNIME (Konstanz Information Miner) is a user-friendly and comprehensive open-source data integration, processing, analysis, and
exploration platform. Its visual workbench combines data access, data transformation, initial investigation, powerful predictive
analytics and visualization. Through its open API KNIME also acts as an integration backbone for a variety of tools. In just a
few years, a number of open source (Weka, R, CDK) but also commercial integrations (such as provided by the Chemical Computing
Group) have already appeared within KNIME adding a wealth of domain specific functionality. This talk will give an introduction
to KNIME, showcase some of the community and commercial vendor contributions (particularly in the chem-informatics space) and
outline some of the extensions available for KNIME that enable the deployment in a corporate environment.
CCG has been actively developing a MOE interface in KNIME since 2007. The current offering contains over 100 nodes supporting
18 data types covering a wide range of life science areas, such as ligand-based and structure-based modeling, cheminformatics,
and QSAR. Combining MOE with KNIME brings data mining to modeler's desktop in an easy to use fashion. This talk will discuss
the interface architecture, the introduction of support for the MOE/soap server, the node development kit, the breadth of
currently available nodes and how they can be obtained. Sample workflows highlighting how research teams can benefit from
interfacing MOE with KNIME.
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