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Upcoming Meeting - Thursday, January 19, 2012 |
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| Venue |
Elephant Walk in Cambridge (free parking and meeting room)
2067 Massachusetts Avenue, Cambridge, MA 02140
617-492-6900 |
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| Agenda |
5:30pm-6:30pm |
Socializing (Cash Bar) |
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6:30pm-7:30pm |
Dinner (3 course menu, $30.00) |
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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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| Note |
BAGIM will subsidize the meeting by covering both tip and tax for the meal |
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| Title |
Family based scoring and docking constraints in eHiTS |
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| Speakers |
Drs. Zsolt Zsoldos and Orr Ravitz,
SimBioSys Inc |
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| Abstract |
eHiTS uses a novel, statistical knowledge-based scoring method consisting of
interacting surface points and physical terms combined with an adaptive parameter scheme. This approach
offers users the capability to fine-tune the scoring function using their data and thus incorporate their
full body of knowledge in a systematic and automatic fashion. (See recent paper:
"Improving molecular docking through eHiTS' tunable scoring function",
O. Ravitz, Z. Zsoldos, and A. Simon,
Journal of Computer-Aided Molecular Design,
25(11), 1033-1051 (2011)
DOI: 10.1007/s10822-011-9482-5)
Prior to the talk, a short overview of the CLiDE program will be given. CLiDE is a tool for extraction of
chemical structures from documents and images. The program is capable of transforming 2D molecular depictions
into standard chemical file formats, and it interfaces with the major chemical editors. The technical and
scientific challenges of perceiving chemistry from images of varied qualities and representation conventions
will be discussed, and examples for how those issues are addressed by CLiDE will be given. We will show how
the different versions of CLiDE meet the different needs of chemists, as well as of IT and IP professionals
constructing chemical databases from publications, patents, and reports.
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