Method of predicting toxicity for chemical compounds

A computer implemented method for evaluating chemical compounds, comprising:

• importing data related to at least one selected chemical compound;
• determining, by a computer, one or more estimates of toxicity
• for the at least one selected chemical compound based on the imported data;
• and
• exporting the determined estimates of toxicity.

A computer implemented method for evaluating chemical compounds, comprising:

• importing gene expression data related to at least one selected chemical compound;
• determining, by a computer, based on the imported data,
• one or more estimates of toxicity for the at least one chemical compound;
• and
• exporting the determined estimates of toxicity;
• and in which
• said step of determining uses a toxicity model
• created using machine learning techniques comprising:
• importing data related to one or more selected chemical compounds,
• in which the imported data comprises predictors and results;
• dividing the imported data into a first dataset and a second dataset,
• in which the first dataset and the second dataset comprise predictors and results;
• selecting at least one algorithm to relate predictors and results;
• calculating, by a computer, a set of parameters
• for use with the selected at least one algorithm,
• and in which said calculation is carried out
• using the predictors and results of the first dataset;
• and then
• computing a set of estimated results, based on
• at least some of the predictors in the second dataset,
• the selected at least one algorithm, and
• the computed set of parameters;
• and
• comparing the set of estimated results with the corresponding results of the second dataset;
• and in which
• the exported estimates of toxicity comprise
• a description of the probability that
• an adverse toxic effect will occur for the at least one chemical compound.