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AKos GmbH Newsletter
April 2012

 


Is there a docking program fast enough for in silico screening of large data files?

Molegro (www.molegro.com) Virtual Docker provides

Beschreibung: *        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).

Beschreibung: *        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.

Beschreibung: *        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.


 
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.


95%

observed accuracy of PASS


 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


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.


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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AKos Consulting & Solutions Deutschland GmbH
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+49 7627 970068
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