Patent ID: 11955208
Assignee: CORNELL UNIVERSITY
Field: Computer technology (Electrical engineering)
Classification: CPC G | IPC G

Claim 0:
1. A system comprising a data processing system having one or more processors coupled to a memory and configured to:
determine a structural vector of a chemical based on a chemical structure of the chemical, the structural vector including values corresponding to one or more features derived from the chemical structure of the chemical;
determine a target vector based on at least one gene target for the chemical, the target vector including values corresponding to one or more features derived from the at least one gene target;
generate, by applying a machine learning classifier to the structural vector and the target vector, a toxicity predictor score for the chemical, wherein:
the machine learning classifier comprises a random forest classifier;
the machine learning classifier is trained, using a first plurality of reference chemicals and a second plurality of reference chemicals, to provide toxicity predictor scores based on structural and target vectors;
each first reference chemical in the first plurality of reference chemicals demonstrates adverse effects below an adverse effects threshold and has a respective structural vector including values corresponding to one or more features derived from the chemical structure of the respective first reference chemical and a respective target vector including values corresponding to one or more features derived from one or more gene targets; and
each second reference chemical in the second plurality of reference chemicals demonstrates adverse effects above the adverse effects threshold and has a respective structural vector including values corresponding to one or more features derived from the chemical structure of the respective second reference chemical and a respective target vector including values corresponding to one or more features derived from one or more gene targets; and

provide, based on the toxicity predictor score, a prediction of whether the chemical will demonstrate adverse effects relative to the adverse effects threshold.