COMPUTATIONAL ANALYSIS FOR PREDICTING BINDING TARGETS OF CHEMICALS

摘要

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.