ProTox: a web server for the in silico prediction of rodent oral toxicity

By Malgorzata N. Drwal, Priyanka Banerjee, Mathias Dunkel, M. Wettig, Robert Preissner. Nucleic Acids Res., 2014

634 citations recorded by the source corpus.

Animal trials are currently the major method for determining the possible toxic effects of drug candidates and cosmetics. In silico prediction methods represent an alternative approach and aim to rationalize the preclinical drug development, thus enabling the reduction of the associated time, costs and animal experiments. Here, we present ProTox, a web server for the prediction of rodent oral toxicity. The prediction method is based on the analysis of the similarity of compounds with known median lethal doses (LD50) and incorporates the identification of toxic fragments, therefore representing a novel approach in toxicity prediction. In addition, the web server includes an indication of possible toxicity targets which is based on an in-house collection of protein–ligand-based pharmacophore models (‘toxicophores’) for targets associated with adverse drug reactions. The ProTox web server is open to all users and can be accessed without registration at: http://tox.charite.de/tox. The only requirement for the prediction is the two-dimensional structure of the input compounds. All ProTox methods have been evaluated based on a diverse external validation set and displayed strong performance (sensitivity, specificity and precision of 76, 95 and 75%, respectively) and superiority over other toxicity prediction tools, indicating their possible applicability for other compound classes.

Subfields: Computational Theory and Mathematics, Molecular Biology, Small Animals

View Paper: https://www.semanticscholar.org/paper/80319dc7f2f4c787c85d54d154d824cff3e6a14c

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Mathias Dunkel
2. Emanuel Kemmler
3. Priyanka Banerjee
4. Robert Preissner

In Small Animals

1. Emanuel Kemmler
2. Mathias Dunkel
3. Robert Preissner
4. Priyanka Banerjee

Citations in the corpus

• ProTox 3.0: a webserver for the prediction of toxicity of chemicals (2024, methodology): “This methodology was elaborated on in our prior publication ( 9 ).”
• ProTox-II: a webserver for the prediction of toxicity of chemicals (2018, methodology): “The prediction of toxicity targets is based on 15 different targets from the Novartis in vitro safety panels of the protein targets linked to adverse drug-reactions (15) as reported in our previous work (12).”