Toxicity vs Potency: Elucidation of Toxicity Properties Disscriminating between Toxins, Drugs, and Natural Compounds

Swantje Struck[1] (
Ulrike Schmidt[1] (
Bjoern Gruening[1] (
Ines S. Jaeger[1,2] (
Julia Hossbach[1] (
Robert Preissner[1] (

[1] Structural Bioinformatics Group, Institute of Molecular Biology and Bioinformatics, Charite-University Medicine, Arnimallee 22, 14195 Berlin, Germany
[2] Department of Cardiology and Angiology, Charite-University Medicine, Schumannstr. 20/21, 10117 Berlin, Germany


Within our everyday life we are confronted with a variety of toxic substances. A number of these compounds are already used as lead structures for the development of new drugs, but the amount of toxic substances is still a rich resource of new bioactive compounds. During the identification and development of new potential drugs, risk estimation of health hazards is an essential and topical subject in pharmaceutical industry. To face this challenge, an extensive investigation of known toxic compounds is going to be helpful to estimate the toxicity of potential drugs. “Toxicity” properties found during those investigations will also function as a guideline for the toxicological classification of other unknown substances. We have compiled a dataset of approximately 50,000 toxic compounds from literature and web sources. All compounds were classified according to their toxicity. During this study the collection of toxic compounds was investigated extensively regarding their chemical, functional, and structural properties and compaired with a dataset of drugs and natural compounds. We were able to identify differences in properties within the toxic compounds as well as in comparison to drugs and natural compounds. These properties include molecular weight, hydrogen bond donors and acceptors, and functional groups which can be regarded as “toxicity properties”, i.e. attributes defining toxicity.

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Japanese Society for Bioinformatics