The list of featured models available at OCHEM is constantly gro= wing. The following table outlines the most important models, link to their= online profiles and their availability as a standalone executables.
Prerequisites, required licenses. Please note that all =
models require a Chemaxon license for "Standartizer" module. The =
models can run without this module, but then the input molecules should be =
provided in a standartized form.
Some of the models require a license =
for Corina to retrieve 3D conformations. If a model needs Corina, this is e=
xplicitly stated in the model table below.
| Endpoint | Model profile | Model fact sheet | Prerequisites | Availability as a standalone predictor |
|---|---|---|---|---|
LogP and Solubility |
https://ochem.eu/model/4 | Link | Linux (Ubuntu), Windows 7/8 | |
| Ames test | https://ochem.eu/model/1 | Link | yes | |
| hERG activity | https://ochem.eu/model/2= 3959571 | &nbs= p; | ||
| Cell permeability | &nbs= p; | |||
| CYP450 Inhibition | https://ochem.eu/model/30<= /td> | Link | yes | |
CYP3A4 (CYP450 inhibition) |
https://ochem.eu/model/163 | Link | yes | |
CYP2D6 (CYP450 inhibition) |
https://ochem.eu/model/162 | Link | yes | |
CYP1A2 (CYP450 inhibition) |
Link | yes | ||
CYP2C19 (CYP450 inhibition<= /em>) |
https://ochem.eu/model/161 | Link | yes | |
CYPC29 (CYP450 inhibition) |
https://ochem.eu/model/160 | Link | yes | |
Plasma Protein Binding |
||||
BBB penetration |
||||
| https://ochem.eu/model/3 | &nbs= p; | yes |
||
| Melting Point (2D & 3D descrip= tors) | Link | Corina (for 3D model) |