[Product Releases]
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[Blog]
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Most recent post
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[News]
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Can we trust docking results?
Sept 2010 IBM Systems and Technology Group releases a white paper with eHiTS and Cell
Oct 2008
EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
Nov, 2007
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[Events]
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| 240th ACS
Aug 22-26, 2010
Boston, MA, USA
booth #945
see >> more
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SimBioSys & MDIT's Drug
Design Workshop
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SimBioSys Inc. & Molecular Design and
Information Technology Center
(MDIT) will be offering a two day hands-on
workshop at the U.of T's
MDIT centre, covering SPROUT (a de novo ligand
design package) and
eHiTS (a flexible-ligand docking tool) software packages.
The event will be a held over two days, 1.5 days
for SPROUT and .5 days on eHiTS.
Location: University
of Toronto, Faculty of Pharmacy, MDIT, Toronto, Ontario, Canada
Date: TDB
SPROUT is a very
powerful de novo ligand design program which provides total control to
the user while giving automated options. At this event attendees
will gain a greater understanding of the process of de novo ligand
design focusing on the workings SPROUT, including working in
pharmacophore mode, modifying known leads, and scoreing and ranking
results. SPROUT can produce very strongly binding novel
molecules, SimBioSys provides an estimation of ease of synthesis via
their CAESA software, for these
molecules. Demonstrations of the capabilities of CAESA will also
be presented.
eHiTS is a fast,
efficient, and accurate ligand docking program. eHiTS provides
the user with several parameter sets and options depending on the
application. Users can expect to learn in which situations to use
different parameters and options and how to best use the results
obtained.
All software and examples will use sgi's and an IRIX operating
environment. Attendees need not be familiar with IRIX, however
some UNIX experience would be an asset. No previous experience
with docking or de novo design will be assumed.
Program from a past workshop:
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Day 1: Tue., Nov 23
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Day 2: Wed., Nov 24
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9:00 - 10:30
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Session 1
General overview and introduction to the
Structure based drug design process.
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Seminar by
Dr. Jonathan Cechetto:
"The McMaster's Competition"
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10:30 - 10:45
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Networking Break
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Networking Break
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10:45 - 12:00
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Session 2
Pratical example of the de novo design
process, using the SPROUT package
- Identifying receptor sites
- Identifying target sites within the receptor
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Session 6
- Using SPROUT in pharmacophore mode
- Using SPROUT for peptide ligands
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12:00 - 1:00
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Lunch, provided
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Lunch, provided
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1:00 - 2:30
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Session 3
Pratical example of de novo design design process, using the SPROUT
package (Cont.)
- Docking templates to target sites
- Structure generation
- Scoring and ranking of results
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Session
7
- Overview of ligand docking
- Introduction to eHiTS, with pratical examples
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2:30 - 2:45
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Networking Break
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Networking Break
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2:45 - 5:00
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Session
4
- Synthetic accessibility with CAESA
- Hands on practice
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Session 8
- eHiTS contiuned, analysing the results
- Hands on practice
- closing remarks
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Registration and
Fees:
The number of attendees is limited, so a registration should be made as
soon as possible. Registration fee is CDN $495 for academics, CDN $995
for participants from industry. To register, please call us at: +1(416)-741-4263, or e-mail us at: support@simbiosys.com
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[Promotion]
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This workshop is FREE
for SimBioSys customers.
Current customers should contact us @: RegisterMe.
People interested in becoming a SimBioSys
customer - for any of the products: eHiTS, SPROUT or CAESA - and
receiving a free workshop, should contact us @: MoreInfo.
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