Dataset upload

Data uploaded to ToxiVerse must be in the Structure Data Format (SDF) format. Every chemical in the dataset must contain two properties. These are (1) an activity and (2) a unique compound identifier (ID). These properties can be named anything in the SDF file, however, they must be provided in the appropriate fields below. If not provided, then they are assumed to be Activity and CMP_ID.

Activity Property

The activity must be binarized or continuous.

Compound ID Property

Every chemical must have a unique compound identifier (ID). It is important to make sure this field is unique (i.e., no duplicate values).

Upload a dataset.

Please select a file to upload a new dataset. Datasets should be in an CSV or SDF file. For CSV file, it must contain a column named "SMILES" contains SMILES information for each record.

Choose file format:

CSV Download Sample CSV

SDF Download Sample SDF

Compound ID (has to be a property in the SDFile or a column in CSV file):

Activity name (has to be a property in the SDF or a column in CSV file):

SMILES column name (Only for CSV file):

Select Dataset Type:

Binary

Continuous

Import a PubChem Bioassay.

You may also import structure-activity information from PubChem by entering the PubChem Assay Identifier (AID) below.

Enter PubChem AID: