There are provided an information processing apparatus, an information processing method, and a program with which structural elements in a structural formula can be identified from an image showing the structural formula and the results of identification can be used in a compound search performed later on.

An information processing apparatus includes a processor, and the processor is configured to identify, on the basis of feature values of respective regions in a subject image showing a structural formula of each subject compound among subject compounds, structural elements shown by the respective regions among structural elements in the structural formula of the subject compound, by using an identification model, and store element information about the identified structural elements in the structural formula of each subject compound in association with the subject compound The identification model is a model created through machine learning using a learning image showing one structural element in a structural formula of a compound.

Methods, systems, and devices associated with a smart scent library are described. An apparatus can include a processing resource and a memory resource having instructions executable to store data representing a number of chemical compositions in a smart scent library. The instructions can be executable to receive data, including a chemical composition, and compare the chemical composition to the number of chemical compositions. The instructions can be executable to identify the chemical composition in response to matching at least a portion of the chemical composition to one of the number of chemical compositions, and transmit data associated with the identified chemical composition.

Methods, systems, and devices associated with a smart scent library are described. An apparatus can include a processing resource and a memory resource having instructions executable to store data representing a number of chemical compositions in a smart scent library. The instructions can be executable to receive data, including a chemical composition, and compare the chemical composition to the number of chemical compositions. The instructions can be executable to identify the chemical composition in response to matching at least a portion of the chemical composition to one of the number of chemical compositions, and transmit data associated with the identified chemical composition.

A drug-screening system includes an encoding module, a candidate-drug generating module and a drug-ranking module. The encoding module is configured to encode a drug expression and at least one drug-ranking indicator to generate a first encoding variable. The candidate-drug generating module is configured to train a generative adversarial network according to the first encoding variable to generate a plurality of candidate drugs, wherein each of the candidate drugs has a generative drug expression and at least one generative drug-ranking indicator. The drug-ranking module is configured to rank strengths of the candidate drugs according to the generative drug-ranking indicator of each of the candidate drugs.

A drug-screening system includes an encoding module, a candidate-drug generating module and a drug-ranking module. The encoding module is configured to encode a drug expression and at least one drug-ranking indicator to generate a first encoding variable. The candidate-drug generating module is configured to train a generative adversarial network according to the first encoding variable to generate a plurality of candidate drugs, wherein each of the candidate drugs has a generative drug expression and at least one generative drug-ranking indicator. The drug-ranking module is configured to rank strengths of the candidate drugs according to the generative drug-ranking indicator of each of the candidate drugs.

A non-transitory computer-readable recording medium stores a compound substitution program for causing a computer to execute processing including: specifying a first partial structure included in a first compound; referring to information that indicates a relationship between a plurality of partial structures and selecting a second partial structure related to the first partial structure; determining whether or not a score calculated based on an appearance status of a group that includes the first partial structure and the second partial structure in a plurality of pieces of text data is equal to or more than a threshold; and generating information that indicates a second compound obtained by substituting the first partial structure of the first compound with the second partial structure, in a case where it is determined that the score is equal to or more than the threshold.

A non-transitory computer-readable recording medium stores a compound substitution program for causing a computer to execute processing including: specifying a first partial structure included in a first compound; referring to information that indicates a relationship between a plurality of partial structures and selecting a second partial structure related to the first partial structure; determining whether or not a score calculated based on an appearance status of a group that includes the first partial structure and the second partial structure in a plurality of pieces of text data is equal to or more than a threshold; and generating information that indicates a second compound obtained by substituting the first partial structure of the first compound with the second partial structure, in a case where it is determined that the score is equal to or more than the threshold.

A non-transitory computer-readable recording medium stores a compound substitution program for causing a computer to execute processing including: specifying a first partial structure included in a first compound; referring to information that indicates a relationship between a plurality of partial structures and selecting a second partial structure related to the first partial structure; specifying a bonding position in the second partial structure, based on a rational formula of the selected second partial structure; and generating information that indicates a second compound obtained by substituting the first partial structure of the first compound with the second partial structure, based on the specified bonding position.

A non-transitory computer-readable recording medium stores a compound substitution program for causing a computer to execute processing including: specifying a first partial structure included in a first compound; referring to information that indicates a relationship between a plurality of partial structures and selecting a second partial structure related to the first partial structure; specifying a bonding position in the second partial structure, based on a rational formula of the selected second partial structure; and generating information that indicates a second compound obtained by substituting the first partial structure of the first compound with the second partial structure, based on the specified bonding position.

The present invention provides a process and method for repurposing existing compounds by leveraging genomic, phenotypic and pharmacological data to cure disease. Applying advanced mathematical analytics using massively interconnected computing capabilities to identify target rich sets of existing compounds available for animal testing at the earliest stage in the process collapses cycle time of development, dramatically reducing costs. Target rich sets obtained through this invention produce compounds or compositions which each have a demonstrated ability to modulate disease or an associated phenotypic expression. By rendering the mechanism of action irrelevant, this invention collapses the time and cost to discovery of an efficacious drug from decades to days and from $Billions to $Millions.