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Issues |
AKos GmbH Newsletter
April 2012 |
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Is there a docking program fast enough for in silico
screening of large data files? |
Molegro
(www.molegro.com)
Virtual Docker provides
High
docking accuracy:
the docking engine has been proven to correctly identify binding modes
with high accuracy. Molegro Virtual Docker outperforms other docking
programs with regard to identification of correct binding modes (see the
technology pages
for more information).
Easy-to-use interface:
the built-in wizards enable the user to easily setup and perform docking
runs. Advanced visualization and analysis tools are provided to examine
ligand-receptor interactions and fine-tune found docking solutions.
Low
cost
– 800 Euro for academia
AKos GmbH is
now a reseller for molegro products. |
1 sec
Time it takes to dock one molecule with molnegro's Virtual Docker.
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Is there a reliable prediction software for biological effects? |
PASS
(www.akosgmbh.de/pass)
predicts biological activities, including pharmacological effects,
mechanisms of action, toxic and adverse effects, interaction with
metabolic enzymes and transporters, influence on gene expression, etc.
To obtain the
predicted biological activity profile for your compound, only a 2D
molfile is necessary.
PASS works
only for drug-like compounds, with 250<MW<1250.
Try out PASS
Online at
http://www.pharmaexpert.ru/PASSOnline/
and see for yourself. |
4444
biological activities that can be predicted with PASS.
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95%
observed accuracy of PASS
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Where can I buy compounds and get a
good service? |
AKos GmbH
sells test compounds. We have a sample collection of over 10 million
compounds. You can search full structures in CWM Global Search or
substructure search using PubChem.
A large
portion of the business is providing custom synthesis. |
10 Million
number of compounds surpassed in the AKos Samples screening database
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Google gives me too many irrelevant hits. Is there
a better method? |
CWM Global Search
(www.akosgmbh.de/globalsearch)
allows scientists to solve chemical structure oriented scientific
problems on the Internet by using federated searches over many excellent
sources.
New version
released! The profiles in 'Simple Search' contain now all sources that
are relevant to a topic. Customize your 'Simple Search' screen by
creating your own search profiles (tiles).
In a few weeks
we will present a new version which will show the first results
immediately, while searching continues in the background. All changes
will occur without any intervention required by the user. |
100 Million
approximate number of pages with chemical information that you search in
CWM Global Search, when searching for suppliers.
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I want to search for chemical structures on
SharePoint in unstructured sources. |
Chrawler
(http://www.scilligence.com)
extracts chemical structures from nearly any sort of document, locally
or on the network. Requirement is that the structures contain the
connection table as meta data. |
28
different file formats can be read by read by Chrawler.
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