1 - Introduction

1.1 - DACS

1.2 - DWH tools

1.3 - (webinterface)

1.4 - Features and Functions

1.5 - Requirements

2 - Data Managing Tool (SDB/UDB)

3 - Webinterface

3.1 - Molsearch

Search types:

We use the jchemsearch routine of chemaxon. More information concerning the different search types please click here. We currently substructure, similarity and duplicate Search are implemented on the web interface because these were the most requested types to search structures here.

Similarity search:

For an effective search it is necessary to transform Chemical Structures into a more comprehensible format for the computer. Therefor we use the chemical hashed fingerprint of chemaxon. This kind of fingerprint is a bit string that represent the chemical structure. For more information please click here here.

Screening config:

With this parameter you can choose three different similarity metrics during a search. We offer Tanimoto, Tverski and Euclidean. All of this metric are implemented in the jchem suite of chemaxon. For more information please click here here.

Similarity threshold:

This parameter set the threshold for hit acceptance. The higher the threshold the higher the similarity of the hit structures, the less the hit count.

Max. hit:

Is the maximal hit count for a structure search.

3.2 - Table view

3.3 - Filter view

3.4 - Detail view

3.5 - Download Marvin Recommendation for SD-File viewing

4 - Search Metrics and Descriptors


Is a solubility Model developed by Jörg Wichard. If you use this descriptor please cite:
J. Wichard, R. Kuehne Predicting aqueous solubility from structure; Journal of the University of Applied Sciences Mittweida, Proceedings of the 20. IWKM, 28.-29. Oct 2009. Reference Link

ADMET Aqueous Solubility:

We calculate this descriptor with Accelrys Enterprise Platform, Pipeline Pilot. The Reference for this value is:
Cheng, A. and Merz, Jr., K. "Prediction of aqueous solubility of a diverse set of compounds using quantitative structure-property relationships," J. Med. Chem., 2003, 46, 3572-3580.

Molecular Solubility:

This descriptor correspond with the Accelrys Enterprise Platform, Pipeline Pilot. The method used to estimate the solubility is the published multiple linear regression model:
"Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices" by Tetko et al., J Chem Inf. Comput. Sci, 2001, 41, 1488-1493.

Polar Surface Area:

Calculate the polar Surface of a molecular structure base on the 2D topology. The method for this descriptor is:
"Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties", Ertl, P., Rohde, B., Selzer, P., J. Med. Chem. 2000, 43, 3714-3717.

5 - FAQ

How can I check the Java version on my computer?

To start a Java applet in your internet browser, you have to install Java for the browser first, because of security issues. First check if Java is installed.
Please press the Windows Key + R and type in cmd to get the windows command line. Now type in the order:

java  –version

After confirmation of the command, a meaningful message should appear e.g. of the installed Java version on your system

java version "1.7.0_51"
Java(TM) SE Runtime Environment (build 1.7.0_51-b13)
Java HotSpot(TM) 64-Bit Server VM (build 24.51-b03, mixed mode)

If you get an error message as output, then you should install Java with the following link
use : Java SE Downloads
Accept License Agreement and select the correct installation routine for your system.

The Java applet in my browser doesn’t start. How can I fix this?

There are two reasons if the start of a Java applet is blocked in your browser. Either the Java plugin for browsers
is not installed or the installed plugin is too old. Old versions of the plugin will be blocked because of security issues. To install or for an update of the Java plugin press the following link:
Please accept the license agreement and start free download of the jxpiinstall.exe file, and install the downloaded file. To verify the installed version press the verify button on the following link:

My Java plugin will be blocked by the browser?

Since Java™ Plattform SE 7 U you have to unblock the Java start on every new site.
To allow the start of a Java applet on a site you have to accept the start of the plugin in the popup window. You can do that once for a session (press button “Allow”) or permanent for all future sessions (press button “Allow and Remember”).
If you could not start the plugin after accepting the Java plugin then you have to go to the Java Control Panel. There you find a tab called “Security” with the so-called exception site list. You have to edit the site list. Further information can be found: (Firefox;Mozilla)

What is the optimal browser for DACS access?

There are many different versions of browsers, and it is very difficult to maintain them all. We recommend following web browsers:
- Firefox
- Chrome
We advise all interested user to upgrade to the latest browser version for safer internet browsing.
Note for Internet Explorer users
Marvin JS does not support compatibility mode in Internet Explorer.
In most cases, you can switch on/off compatibility mode in your IE. For IE 8, 9 and 10 these settings can be reached from the Tools menu (ALT+T). For other IE version, please, visit the appropriate website.
Please click fore more infomation.