Search
You can search your query molecule in various way.
Browse
Exact matches of query chemical in the database will be searched.
Option 1) Shows similar chemicals with your query chemical (Tanimoto similarity > 0.7) from the database
Option 2) Shows the chemicals which contain your query chemical as substructure.
If there is no exact matching result from the database, it automatically redirects you to HTP-Pred result page.
Main Result
1) HTP-KB
The HTP-KB result comes first with our own Overall Toxicity Score which is defined as follows:
Clicking the box will show the selected database below the table, providing detailed information.
[ LiverTox ] : Presents Toxicity Classification, Detailed Toxicity Classification by MedDRA, LIVERTOX score(A~E), and Toxicity Reference Sentence which was mainly used for toxicity classification. Also, you can find URL button which redirects you to original reference page provided by LiverTox site.
[ DILI ] : Presents Toxicity Classification, Detailed Toxicity Classification by MedDRA, LTKB ID, FDA approved year, Severity Class(0~8), DILI concern(Most-, Less-, No-, Ambiguous DILI Concern), and Toxicity Reference Sentence which was mainly used for toxicity classification. A Toxicity Reference PDF file provided by DILI will be presented below.
[ CEBS ] : Shows Toxicity Classification, Detailed Toxicity Classification by MedDRA and multiple source files provided by CEBS.
[ ATSDR ] : Shows Toxicity Classification, Detailed Toxicity Classification by MedDRA and Toxicity Reference Sentence which was used as curation evidence.
[ IRIS ] : Shows Toxicity Classification, Detailed Toxicity Classification by MedDRA, Toxicity Value Type, Exposure Route, Toxicity Reference Sentence which was used as curation evidence and the Toxicity Reference file provided by IRIS.
[ DrugBank ] : Presents Toxicity Classification, Detailed Toxicity Classification by MedDRA, and Toxicity Reference Sentence which was used for curation evidence.
[ InvitroDB ] : Shows Toxicity Classification, Detailed Toxicity Classification by MedDRA, and Excel File content table provided by InvitroDB. Each table contains detailed description of the assay and liver toxicity related endpoints.
[ SIDER ] : Shows Toxicity Classification, Detailed Toxicity Classification by MedDRA, Data for Drug and MedDRA Term oriented reference files provided by SIDER.
[ T3DB ] : Shows Toxicity Classification, Detailed Toxicity Classification by MedDRA, T3DB ID, T3DB Description, Lethal Dose, Minimum Risk Level, Toxicity Level, Health Effects, Symptoms, and Mechanisms Of Toxicity. Among the data boxes, the most important clue for liver toxicity classification will be highlighted with yellow color.
2) HTP-Pred
Another main field in HTP DB is HTP-Pred. We embedded our HTP-KB derived deep learning model which predicts the possibility of liver toxicity occurrence of specific small molecules. Pre-calculated liver toxicity score using our model will be presented in HTP-Result field with various plots supporting the result.
HTP-Pred also presents a list of the toxicophores expected to be important substructure for liver toxicity. The score of each SMARTS pattern is calculated with the atom score from above.
The highlighted substructure in the plot changes as you click different pattern on the table.
Statistics
The overall curation statistics will be presented. The number of the total chemical is based on the unique chemical names provided from original database. The number on the yellow bar plot indicates the PubChem matched Compound IDs (CID). The number of manually curated scores in the individual DBs are presented in the middle of figure with their reference score(Clinical, In vivo, In vitro). Also, the Final Toxicity Score distribution will be presented with bar plot on the right side. If you click the DB name on the left side, it will redirect you to individual DB table.
In this page, you can filter the output table with the hepatotoxicity and the reference score.
The Toxicity class presents the according HLT names from the MedDRA.
Download
You can either download the whole data in sql or each database data in csv format.
