Computational analysis for predicting binding targets of chemicals

A system for analyzing chemical data, comprising:

• one or more processors coupled to memory, the one or more processors configured to:
• establish a plurality of chemical pairs, each chemical pair including a candidate chemical and a respective one of a plurality of control chemicals, each of the plurality of control chemicals known to bind with a first binding target;
• compare, for each chemical pair of the plurality of chemical pairs, values of at least two datatypes of the candidate chemical to values of the at least two datatypes of the respective one of the plurality of control chemicals in the chemical pair to generate a similarity score for each of the at least two datatypes of each chemical pair;
• convert, for each similarity score for each of the at least two datatypes of each chemical pair, the similarity score to a likelihood value indicating a likelihood that the candidate chemical and the respective one of the plurality of control chemicals included in the corresponding chemical pair share a binding target based on the respective one of the at least two datatypes;
• determine, for each chemical pair, a total likelihood value based on the respective likelihood values for each of the at least two datatypes of the chemical pair;
• and
• identify that the candidate chemical is predicted to bind to the first binding target based on the total likelihood values of the plurality of chemical pairs.

A computer-implemented method for analyzing chemical data, the method comprising:

• establishing, by one or more processors coupled to memory, a plurality of chemical pairs, each chemical pair including a candidate chemical and a respective one of a plurality of control chemicals, each of the plurality of control chemicals known to bind with a first binding target;
• comparing, by the one or more processors, for each chemical pair of the plurality of chemical pairs, values of at least two datatypes of the candidate chemical to values of the at least two datatypes of the respective one of the plurality of control chemicals in the chemical pair to generate a similarity score for each of the at least two datatypes of each chemical pair;
• converting, by the one or more processors, for each similarity score for each of the at least two datatypes of each chemical pair, the similarity score to a likelihood value indicating a likelihood that the candidate chemical and the respective one of the plurality of control chemicals included in the corresponding chemical pair share a binding target based on the respective one of the at least two datatypes;
• determining, by the one or more processors, for each chemical pair, a total likelihood value based on the respective likelihood values for each of the at least two datatypes of the chemical pair;
• and
• identifying, by the one or more processors, that the candidate chemical is predicted to bind to the first binding target based on the total likelihood values of the plurality of chemical pairs.

A non-transitory computer-readable storage medium having instructions encoded thereon which, when executed by one or more processors, cause the one or more processors to perform a method for analyzing chemical data, the method comprising:

• establishing a plurality of chemical pairs, each chemical pair including a candidate chemical and a respective one of a plurality of control chemicals, each of the plurality of control chemicals known to bind with a first binding target;
• comparing, for each chemical pair of the plurality of chemical pairs, values of at least two datatypes of the candidate chemical to values of the at least two datatypes of the respective one of the plurality of control chemicals in the chemical pair to generate a similarity score for each of the at least two datatypes of each chemical pair;
• converting, for each similarity score for each of the at least two datatypes of each chemical pair, the similarity score to a likelihood value indicating a likelihood that the candidate chemical and the respective one of the plurality of control chemicals included in the corresponding chemical pair share a binding target based on the respective one of the at least two datatypes;
• determining, for each chemical pair, a total likelihood value based on the respective likelihood values for each of the at least two datatypes of the chemical pair;
• and
• identifying that the candidate chemical is predicted to bind to the first binding target based on the total likelihood values of the plurality of chemical pairs.