METHOD AND DEVICE FOR IN SILICO PREDICTION OF CHEMICAL PATHWAY

摘要

Disclosed are a method and device for multi-directionally predicting a plurality of output molecules through reaction prediction steps, computing similarity between the multi-directionally predicted output molecules, and using the generated data to predict chemical pathways.

主权项

1. A method for in silico prediction of one or more chemical pathways for transforming one or more start compounds to one or more target compounds, comprising the steps, implemented in at least one processor, of:
multi-directionally predicting one or more output molecules, through one or more reaction prediction steps, produced by each of one or more inputs using a knowledgebase, wherein
the one or more inputs comprise at least one of: the one or more start compounds, the one or more target compounds, and the predicted one or more output molecules,the one or more output molecules produced at a previous reaction prediction step become input for a next reaction prediction step, andthe one or more output molecules are predicted at each of the reaction prediction steps by applying a set of one or more transformation rules, included in the knowledgebase, on the one or more inputs; collecting all the multi-directionally predicted one or more output molecules into a set of one or more intermediate molecules, after each reaction prediction step; computing similarity between the multi-directionally predicted one or more output molecules within the set of one or more intermediate molecules to create one or more groups of similar one or more output molecules; and identifying a representative member for each of the one or more groups of similar one or more output molecules, wherein the computation is performed after each of the reaction prediction steps or after a preset number of the reaction prediction steps; replacing each of the one or more groups of similar molecules within the set of one or more intermediate molecules with the single representative member, thereby using the representative member of each of the one or more groups of similar molecules and non-similar multi-directionally predicted one or more output molecules as one or more inputs for a next reaction prediction step; and connecting together the one or more start compounds, the one or more target compounds, the multi-directionally predicted one or more output molecules, and one or more sequences of the one or more reaction prediction steps to predict the one or more chemical pathways, thereby reducing redundancy in pathway prediction computation and computed pathway data, wherein the one or more predicted chemical pathways comprise a sequential arrangement of the one or more reaction prediction steps governed by the one or more transformation rules.