The list of featured models available at OCHEM is constatly constantly growing. 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 explicitly 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/23959571 | |||
| Cell permeability | ||||
| CYP450 Inhibition | https://ochem.eu/model/30 | 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) | 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 | yes | |||
| Melting Point (2D & 3D descriptors) | Link | Corina (for 3D model) |