Tips and tricks

How do I compare two chemicals with respect to structural similarity?
Toolbox provides a functionality allowing to compare two chemicals with respect to structural similarity. Below please find a sequence of steps demon...
Sat, 16 Jul, 2016 at 12:43 PM
How to use the Data usage options?
The following examples describe different approaches for usage of data and making predictions in categorical scales. They are prepared for im...
Mon, 18 Jul, 2016 at 2:34 PM
How could i find analogues of my target chemical based on structural similarity?
Toolbox provides a functionality allowing to find analogues to your target chemical with respect to structural similarity.   1. Go to the Endpoint se...
Thu, 28 Jul, 2016 at 4:12 PM
How to access to full computable databases of experimental metabolism data?
Question: I would like to get the databases of experimental metabolism data in a computable format - mammalian metabolism, rat liver metabolism, rat...
Wed, 31 Aug, 2016 at 3:03 PM
How to use experimental results for the X-axis descriptor?
The user also has the possibility to load datasets with experimental data to be used instead of the estimated descriptors. This is illustrated with an ex...
Wed, 7 Sep, 2016 at 4:32 PM
How to search data using Query tool functionality?
The Query tool functionality allows searching of specific data within imported databases. The procedure for defining query includes four general steps: ...
Sat, 17 Sep, 2016 at 4:12 PM
How to make Flexible search in TIMES with profilers from Toolbox?
The steps you need to follow for docking TIMES with Toolbox are described below. Example is given with TIMES SS model. 1. TIMES v.2.27.19 is dock...
Mon, 10 Oct, 2016 at 4:57 PM
How to get SMILES from CAS RN list by Toolbox?
To get SMILES from CAS RN by Toolbox you need to make text file with the CAS list, load it in Toolbox and save extracted SMILES.   Step by step d...
Tue, 8 Nov, 2016 at 10:53 AM
How to access QMRFs for the existing TB models
1. Go to main Options; 2. Open Modules tab, then open (Q)SARs section; 3. Select the desired QSAR model: for instance Ames test (Salmonella) (Danish EPA D...
Tue, 2 May, 2017 at 9:32 AM