Quantitative Structure Activity Relationship (QSAR) Data Sets


This R package contains several public computational chemistry data sets. The purpose is to have a set of problems for demonstrating new techniques and benchmarking modeling methods.

The package contains data from the following papers:

  1. Burns et al. 'A mathematical model for prediction of drug molecule diffusion across the blood-brain barrier'. The Canadian Journal of Neurological Sciences (2004) vol. 31 (4) pp. 520-527

  1. He and Jurs. 'Assessing the reliability of a QSAR model's predictions'. Journal of Molecular Graphics and Modelling (2005) vol. 23 (6) pp. 503-523

  1. Karthikeyan et al. 'General melting point prediction based on a diverse compound data set and artificial neural networks'. Journal of chemical information and modeling (2005) vol. 45 (3) pp. 581-90

  1. Kazius et al. 'Derivation and validation of toxicophores for mutagenicity prediction'. Journal of medicinal chemistry(Print) (2005) vol. 48 (1) pp. 312-320