ABSTRACT: In this work, we combine the strengths of mixed-integer linear optimization (MILP) and logistic regression for predicting the in vivo toxicity of chemicals using only their measured in vitro assay data. The proposed approach utilizes a biclustering method based on iterative optimal reordering (DiMaggio, P. A., McAllister, S. R., Floudas, C. A., Feng, X. J., Rabinowitz, J. D., and Rabitz, H. A. (2008). Biclustering via optimal re-ordering of data matrices in systems biology: rigorous methods and comparative studies. BMC Bioinformatics 9, 458-474.; DiMaggio, P. A., McAllister, S. R., Floudas, C. A., Feng, X. J., Rabinowitz, J. D., and Rabitz, H. A. (2010b). A network flow model for biclustering via optimal re-ordering of data matrices. J. Global. Optim. 47, 343-354.) to identify biclusters c
