Published October 25, 2018
| Version 1.0
Dataset
Open
Group Contribution Models for Tetrahymena Pyriformis Toxicity
Authors/Creators
- 1. University of Plovdiv, Department of Analytical Chemistry and Computer Chemistry, 24 Tsar Assen St., Plovdiv 4000, Bulgaria
Description
A data set of several models for Tetrahymena Pyriformis Toxicity (THPT) based on additive schemes (group contribution models).
Model building is performed by means of Ambit-GCM software (http://ambit.sourceforge.net/, https://doi.org/10.5281/zenodo.1470793)
The main goal of the created THPT models is to illustrate Ambit-GCM software usage.
Typically biological activity is not well modeled by means of additive schemes. In current modeling setup we demonstrate combination of group contribution scheme with external descriptors.
Files
Ambit-GCM_atomic_out.txt
Files
(13.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:36c587742081397799fc25e072abf892
|
904.5 kB | Preview Download |
|
md5:a0516433cc19130d646c96978d0a9ffb
|
1.2 MB | Preview Download |
|
md5:814f345c8a49e14ff63f10498b4b63b8
|
637.9 kB | Preview Download |
|
md5:6bed956278167a7fa154f5460a99cc8a
|
24.1 kB | Download |
|
md5:4fde6e58b214faebf3f6ada1fd86a8e0
|
10.4 MB | Preview Download |
|
md5:9dbfd001dcecbdacfce71090f44fc2ab
|
1.8 kB | Preview Download |
|
md5:fa9e9011b494bb50588f61000c8e742b
|
70.2 kB | Preview Download |