Abstract: In some implementations, the present solution can determine a first structural vector of a first chemical based on a chemical structure of the first chemical. The system can also determine first target vector of the first chemical based on at least one gene target for the first chemical. The system can use the structural vector and the target vector to generate a toxicity predictor score for the first chemical.

Abstract: In some implementations, the present solution can determine a first structural vector of a first chemical based on a chemical structure of the first chemical. The system can also determine first target vector of the first chemical based on at least one gene target for the first chemical. The system can use the structural vector and the target vector to generate a toxicity predictor score for the first chemical.

Abstract: A computational model may be used to predict targets of a candidate, or predict candidates that interact with a target. A plurality of pairs may be established, each including a candidate and a respective one of a plurality of controls, each of the plurality of controls known to bind with a target. For each pair, values of at least two datatypes of the candidate may be compared to values of the at least two datatypes of the respective one of the plurality of controls in the pair to generate a similarity score for each of the at least two datatypes of each pair. Similarity scores may be converted to likelihood values indicating likelihood that the candidate and the controls have a shared target based on the respective one of the at least two datatypes. Tests may be performed to validate predictions regarding interactivity of candidates and targets.

Abstract: In some implementations, the present solution can determine a first structural vector of a first chemical based on a chemical structure of the first chemical. The system can also determine first target vector of the first chemical based on at least one gene target for the first chemical. The system can use the structural vector and the target vector to generate a toxicity predictor score for the first chemical.

Abstract: Systems and methods for computational analysis of chemical data to predict binding targets of a chemical are provided. A plurality of chemical pairs is established, each including a first chemical for which binding targets are to be predicted and a respective one of the second chemicals. For each chemical pair, values of at least two datatypes of the first chemical can be compared to values of the at least two datatypes of the respective one of the plurality of second chemicals in the chemical pair to generate a similarity score. The similarity scores can be converted to a likelihood value. For each chemical pair, a total likelihood value can be determined based on respective likelihood values for each of the at least two datatypes of the chemical pair. A candidate binding target is predicted to bind to the first chemical, based on the total likelihood value of each chemical pair.

Abstract: In some implementations, the present solution can determine a first structural vector of a first chemical based on a chemical structure of the first chemical. The system can also determine first target vector of the first chemical based on at least one gene target for the first chemical. The system can use the structural vector and the target vector to generate a toxicity predictor score for the first chemical.