Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 49, Issue 9, Pages 2077-2081Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci900161g
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Funding
- FP7-ICT Programme of the European Community [ICT-216886]
- DFG [MU 987/4-1]
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Up to now, publicly available data sets to build and evaluate Ames mutagenicity prediction tools have been very limited in terms of size and chemical space covered. In this report we describe a new unique public Ames mutagenicity data set comprising about 6500 nonconfidential compounds (available as SMILES strings and SDF) together with their biological activity. Three commercial tools (DEREK, MultiCASE, and an off-the-shelf Bayesian machine learner in Pipeline Pilot) are compared with four noncommercial machine learning implementations (Support Vector Machines, Random Forests, k-Nearest Neighbors, and Gaussian Processes) on the new benchmark data set.
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