Data

Mechanisms of bioconcentration: QSAR dataset of 779 compounds, 9 molecular descriptors and 3 mechanistic classes of bioconcentration; experimental BCF and KOW values are also provided.

Acute oral toxicity: MATLAB code and data to reproduce the QSAR models proposed in the following manuscript: D. Ballabio, F. Grisoni, V. Consonni, R. Todeschini, Integrated QSAR models to predict acute oral systemic toxicity, Molecular Informatics, in press (https://doi.org/10.1002/minf.201800124).

AR Binding (CoMPARA project): MATLAB code and data to reproduce the QSAR models proposed in the following manuscript: F. Grisoni, V. Consonni, D. Ballabio, Machine Learning Consensus to Predict the Binding to the Androgen Receptor within the CoMPARA project, Journal of chemical information and modeling, in press, DOI: 10.1021/acs.jcim.8b00794 [link]

Biodegradation: QSAR data set containing 41 molecular descriptors used to classify 1055 chemicals into 2 classes (ready and not ready biodegradable). The dataset is available at the UCI Data Repository. Details on the dataset can be found in literature: Mansouri, K., Ringsted, T., Ballabio, D., Todeschini, R., Consonni, V. (2013). Journal of Chemical Information and Modeling, 53, 867-878 [link]

Acute aquatic toxicity to Daphnia Magna: QSAR dataset consisting in 546 organic molecules to predict acute aquatic toxicity towards Daphnia Magna.

Acute toxicity to fish: QSAR dataset consisting in 908 organic molecules to predict acute fish toxicity towards Pimephales promelas (Fathead Minnow).

Cytochrome P450 – Drug interaction: QSAR datasets consisting in more than 11,900 drug-like compounds to evaluate the CYP3A4/CYP2C9 – drug interaction.

The CYP3A4 dataset has been used as tutorial data for the chapter: Grisoni, F., Ballabio, D., Todeschini, R., Consonni, V. (2018) Molecular Descriptors for Structure – Activity Applications: A Hands-On Approach. In: Nicolotti O. (eds) Computational Toxicology. Methods in Molecular Biology, vol 1800. Humana Press, New York, NY [link]