QSAR Toolbox Helpdesk

FAQ about TB v.4 28

• Why defining of the primary group is so slow?
• How to export data from the ECHA REACH database?
• Is there a way to save structures as .smi file?
• How the primary group is defined during the automated workflow?
• What does the option 'ignore stereo/account stereo' mean?

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Explanations 27

• What do the atomic qualifiers symbols mean?
• What is the meaning of the asterisk in front of a CAS number?
• What is the difference in the default similarity options between Toolbox 3.x and Toolbox 4.x
• What does the p-value in the report means?
• What is the explanation of the SAR results for Skin/Eye Irritation/Corrosion?

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Technical issues 19

• What are the system requirements for running QSAR Toolbox?
• My antivirus detects a malware in Toolbox. What I have to do?
• Why does the download take so long?
• The Toolbox Client cannot connect to the QSAR Toolbox Windows service.
• How do I have to format a text file so that it can be used to store user lists of chemicals for the Toolbox?

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Import/Export 9

• How do I export information of given profiler?
• How to build a custom inventory?
• There are columns with min and max values in the exported file with results. What do they mean?
• Export proprietary data of Toolbox
• How to export list of metabolites?

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Category definition 3

• How to build categories?
• How can i use inventories to form a category?
• How do i start to create a new category?

Data gap filling 9

• How to change the X-descriptor in Toolbox v.4.x?
• Does the QSAR Toolbox offer a way to analyze uncertainties for the obtained results based on QSAR or Read-across/Trend analysis?
• Can OECD Toolbox fill data gaps in batches?
• How to change the X-axis descriptor when performing trend analysis with the Toolbox?
• How can I remove the data for UVCBs from the data points used for QSAR prediction?

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Reports 2

• How to see the data for the analogues in Appendix 2 of the Toolbox TPRF reports?
• How to edit the report for a prediction?

Tips and tricks 11

• How do I compare two chemicals with respect to structural similarity?
• How to use the Data usage options?
• How could i find analogues of my target chemical based on structural similarity?
• How to access to full computable databases of experimental metabolism data?
• How to use experimental results for the X-axis descriptor?

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