Sep 13 2018 Feedback. |
[ Number of Atoms | Tox Score ]
| Video |
To calculate chemical properties for compounds within a chemical table:
Actions Button Helps with Selections If you click on the drop down button labeled Actions you will see 3 selection options:
You can calculate the Number of Atoms using:
Nof SP3 example:
The ToxScore gives a prediction for how reactive or toxic a chemical is.
How the ToxScore is CalculatedAround 1000 SMARTS strings associated with toxicity/reactivity were collected from various sources. They were assigned demerit score based on their perceived toxicity and frequency of appearance in approved drugs. The toxscore of any compound was calculated by summing up all the matching SMARTS strings. A toxscore >= 1. indicates likely toxicity based on substructure match.
How to Calculate ToxScore
|
Copyright© 1989-2018, Molsoft,LLC - All Rights Reserved. |
This document contains proprietary and confidential information of
Molsoft, LLC. The content of this document may not be disclosed to third parties, copied or duplicated in any form, in whole or in part, without the prior written permission from Molsoft, LLC. |