title: Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM).
abstract: Biodegradability describes the capacity of substances to be mineralized by free-living bacteria. It is a crucial property in estimating a compound's long-term impact on the environment. The ability to reliably predict biodegradability would reduce the need for laborious experimental testing. However, this endpoint is difficult to model due to unavailability or inconsistency of experimental data. Our approach makes use of the Online Chemical Modeling Environment (OCHEM) and its rich supply of machine learning methods and descriptor sets to build classification models for ready biodegradability. These models were analyzed to determine the relationship between characteristic structural properties and biodegradation activity. The distinguishing feature of the developed models is their ability to estimate the accuracy of prediction for each individual compound. The models developed using seven individual descriptor sets were combined in a consensus model, which provided the highest accuracy. The identified overrepresented structural fragments can be used by chemists to improve the biodegradability of new chemical compounds. The consensus model, the datasets used, and the calculated structural fragments are publicly available at http://ochem.eu/article/31660.
authors.affiliation: Institute of Structural Biology, Helmholtz Zentrum München - German Research Center for Environmental Health (GmbH), Ingolstädter Landstraße 1, D-85764 Neuherberg, Germany tel: +49-89-3187-3575; fax: +49-89-3187-3585.
authors.forename: Susann
authors.initials: S
authors.lastname: Vorberg
authors.affiliation: Institute of Structural Biology, Helmholtz Zentrum München - German Research Center for Environmental Health (GmbH), Ingolstädter Landstraße 1, D-85764 Neuherberg, Germany tel: +49-89-3187-3575; fax: +49-89-3187-3585. itetko@vcclab.org.|Chemistry Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah 21589, Saudi Arabia. itetko@vcclab.org.|eADMET GmbH, Lichtenbergstraße 8, D-85748 Garching, Germany. itetko@vcclab.org.
authors.forename: Igor V
authors.initials: IV
authors.lastname: Tetko
keywords: Outlier detection; Ready biodegradability; Structural and functional interpretation