Skin Doctor CP is a machine learning model for the classification of small organic compounds into skin sensitizers and non-sensitizers. More specifically, the core of Skin Doctor CP is a random forest binary classifier that is enveloped in an aggregated Mondrian conformal prediction framework. This allows users to define an error significance level (i.e. error rate) for classification. Predictions (i.e. sensitizer or non-sensitizer) are thus only reported for compounds for which the expected reliability reaches or exceeds the error rate defined by the user.
Skin Doctor CP is trained on a curated data set of 1285 compounds measured in the local lymph node assay (LLNA). As of October 2020, this curated data set is the largest of its kind.
Details on the methods and performance of the model is provided in accompanying publication (to be published).
Enter SMILES, draw a molecule, or upload a file (.smi or .sdf) containing up to 100k molecules. The .smi file must contain exactly one SMILES per row. If additional information is provided for a molecule, it should be separated from the SMILES notation by a single space character.
Optionally, select a significance level different from the default value by moving the slide bars to the desired value.
Click the submit button to start the calculations. You will then be forwarded to the results page.
The results of the calculations will be displayed as a color-coded table. Additionally, users can download the results as a .csv file or check the results online at a later point in time using the web link provided. Results will be deleted permanently after 60 days or as soon as the user clicks on the “Delete results” button.
In the “Show/hide columns” section users can select the columns to be displayed in the results table. The results table contains, among others, the columns explained in Table 1. Table 2 explains the possible error and warning codes that may be reported.
Column name | Description |
General information: | |
Name | Unique integer assigned to each submitted molecule |
Input SMILES | SMILES as submitted by the user |
Filtered SMILES | SMILES after preprocessing |
2D structure | 2D structure of the preprocessed molecule |
Error significance | Prediction of Skin Doctor CP with a reliability fulfilling the selected error significance |
P-values | P-values for the sensitizing and the non-sensitizing class |
Error/Warnings | Code for any errors or warnings thrown during the preparation of molecular structures. See Table 2 for explanation. |
Code | Error message or warning |
!1 | Invalid or empty input. No output was produced. Further information may be provided by additional messages. |
S1 | The salt filter identified a multi-component SMILES for which the core component could not be unambiguously determined. The reported prediction may be unreliable. |
S0 | The salt filter has removed at least one component of the input SMILES. |
E1 | Element types other than those represented in the training data were detected. A result was generated but is probably unreliable. |
C1 | Molecule was found to be broken during the canonicalization procedure. Always thrown in connection with ‘!1’ |
N1 | Molecule was found to be broken during the neutralization procedure. Always thrown in connection with ‘!1’ |
Wilm, A.; Stork, C.; Bauer, C.; Schepky, A.; Kühnl, J.; Kirchmair, J.
Skin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction Reliability.
Int. J. Mol. Sci. 2019.
doi: 10.3390/ijms20194833
Wilm, A.; Norinder, U; Agea, M. I.; de Bruyn Kops, C.; Stork, C.; Kühnl, J.;
Kirchmair, J.
Skin Doctor CP: Conformal prediction of the skin sensitization potential
of small organic molecules.
Chem. Res. Tox. 2020.
https://pubs.acs.org/doi/abs/10.1021/acs.chemrestox.0c00253
Stork, C.; Embruch, G.; Šícho, M.; de Bruyn Kops, C.; Chen, Y.;
Svozil, D.; Kirchmair, J. NERDD: a web portal providing access to in
silico tools for drug discovery. Bioinformatics
2020.
doi: 10.1093/bioinformatics/btz695
To report a problem or give feedback, please go to the Feedback & Support page or contact us directly: