METHODS AND APPARATUS FOR ASSESSING PATHWAYS FOR BIO-CHEMICAL SYNTHESIS

摘要

In a method of assessing a bio-chemical synthesis pathway, input data (that is, data representing a chemical pathway, a reaction, and/or a molecule) is processed to extract a feature of at least one selected from an association of a molecular substructure, an association of at least one molecular substructure classified according to a molecular transformation type, and an association of a reaction transformation type. The input data may be ranked or filtered based on an association measure extracted from a chemical knowledgebase (e.g., database storing chemical data), thereby enabling a prediction or selection of an appropriate chemical pathway, reaction, and/or molecule.

主权项

1. A method of assessing a chemical pathway, reaction, and molecule, the method comprising the steps, implemented in a processor of a data processing apparatus, of:
processing input data; extracting a feature from the processed input data; obtaining an association measure coefficient based on data from a chemical knowledgebase; and assessing the processed input data based on the obtained association measure coefficient, wherein the input data and the chemical knowledgebase each comprise at least one chemical pathway, at least one reaction, and at least one molecule.