FAQ about TB v.4

Is there any Toolbox training course?
Yes, there are regular annual training courses on QSAR Toolbox. The training courses are organized by REACH Monitor and the International QSAR foundation an...
Mon, 5 Aug, 2019 at 5:26 PM
Is there a way to save a structure as .smi file?
Once you have a structure on your data matrix, perform right click over the leaf (1) from the document tree as shown on the Figure 1 below and then select E...
Wed, 19 Apr, 2017 at 3:30 PM
What does the option 'ignore stereo/account stereo' mean?
When creating a new document in Toolbox v.4 you can choose to ignore or account stereo (Figure 1). This functionality refers to the same 2D/2.5 D mode avail...
Wed, 19 Apr, 2017 at 3:43 PM
Why defining of the primary group is so slow?
Slow grouping can be due to:  1) Checking of inventories (they are not pre-profiled). Inventories have only chemicals and have no data. Please uncheck them...
Sat, 6 Jul, 2019 at 10:39 AM
Why the TB profiler "Protein binding potency Cys" has different thresholds and grey zone than these in OECD TG 442C?
We have done significant modifications in the DPRA profilers available in OECD QSAR Toolbox version 4.0. The modified DPRA profilers for Cysteine and ...
Tue, 6 Jun, 2017 at 4:20 PM
How can I export data from QSAR Toolbox 4.0 to IUCLID 6?
The Toolbox 4.0 allows for export of predictions to IUCLID6. This can be done via WebServices. You need to have IUCLID6 running (either on your computer or ...
Wed, 24 May, 2017 at 10:00 AM
What the "the current gap filling state contains data with qualifiers" message means?
"The current gap filling state contains data with qualifiers" helper informs the user that some of the chemicals used for the prediction have data...
Tue, 23 May, 2017 at 3:28 PM
How the primary group is defined during the automated workflow?
I. AW for ecotoxicity  Selection of primary group is based on the maximal number of analogues with experimental data. The following profilers was select...
Tue, 23 May, 2017 at 3:35 PM
How to determine the applicability domain of profiling and to create a report for the profiling results without going to the DGF?
The results of the profilers in the Profiling module are NOT predictions. Therefore they have no domain. The profiling results just represent structural f...
Tue, 23 May, 2017 at 3:21 PM
Can i import a .txt file with CAS numbers only?
Version 4 allows for import of .smi and .sdf files (<Input> tab, <Chemical List> group, <List> button). However, .smi files with CAS only ...
Mon, 24 Apr, 2017 at 11:32 AM