Tips and tricks
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
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
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
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
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
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
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
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
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
1. Open an Excell file and put the available information (columns for CAS/Name/SMILES are needed) 2. Select and copy the three columns with ID inf...
Thu, 4 Apr, 2019 at 1:47 PM