Hybrid fragment-ligand modeling for classifying chemical compounds

An apparatus comprising:

• a processor;
• a memory;
• and
• program code resident in the memory and configured to be executed by the processor to receive data associated with a plurality of model chemical compounds and a plurality of ligand descriptors associated with each model chemical compound of the plurality of model chemical compounds, cause the processor to generate a computer based structure activity relationship model based at least in part on the model chemical compounds and the plurality of ligand descriptors associated with each model chemical compound, such that the computer based structure activity model includes a plurality of model chemical compounds and a plurality of ligand descriptors associated with each model chemical compound, the computer based structure activity relationship model being configured to cause the processor to:
• receive data associated with a test chemical compound, and
• classify the test chemical compound based at least in part on the plurality of model chemical compounds and the plurality of ligand descriptors associated with each model chemical compound, and
• the program code being further configured to cause the processor to store the generated computer based structure activity relationship model in the memory.

An apparatus comprising:

• a processor;
• a memory;
• a computer based structure activity model stored in the memory and configured to be executed by the processor to:
• cause the processor to receive a plurality of ligand descriptors associated with a test chemical compound into the computer based structure activity model, the computer based structure activity model including a plurality of ligand descriptors associated with a plurality of model chemical compounds of a desired classification, and
• cause the processor to determine whether the test chemical compound is of the desired classification based at least in part on whether any of the plurality of ligand descriptors associated with the test chemical compound correspond to any of the plurality of ligand descriptors of the model chemical compounds of the desired classification.

A program product comprising:

• a computer readable medium;
• and
• a computer based structure activity relationship model resident on the computer readable medium, the computer based structure activity relationship model including data indicating a plurality of ligand descriptors associated with a plurality of model chemical compounds of a desired classification, the computer based structure activity relationship model being executable by a processor to cause the processor to:
• receive data indicating a plurality of ligand descriptors associated with a test chemical compound, and
• determine whether the test chemical compound is of the desired classification based at least in part on whether any of the plurality of ligand descriptors associated with the test chemical compound correspond to any of the plurality of ligand descriptors of the model chemical compounds of the desired classification.

A method of determining biological activity characteristics of a desired classification, the method comprising:

• accessing a computer based structure activity relationship model stored in a memory of a computer, the computer based structure activity relationship model including data indicating a plurality of model chemical compounds of the desired classification and a plurality of model chemical compounds not of the desired classification, the data further indicating a plurality of ligand descriptors associated with each model chemical compound;
• analyzing the computer based structure activity relationship model to identify at least one characteristic ligand descriptor associated with multiple model chemical compounds of the desired classification from the plurality of ligand descriptors;
• analyzing the at least one characteristic ligand descriptor to determine at least one protein associated with the at least one characteristic ligand descriptor;
• and
• generating characteristic data indicating biological activity characteristics of the desired classification based at based at least in part on the at least one protein.