Method for constructing reagent compound prediction model, and method and device for automatically predicting and complementing chemical reaction reagents

Abstract

The invention discloses a method for constructing a reagent compound prediction model, and a method and device for automatically predicting and complementing chemical reaction reagents. According to the model construction method, reagent compounds are represented by character sequences in an SMILES form, and a reagent compound limitation data table is generated; a chemical reaction formula is expressed by adopting a character sequence in an SMILES form; the SMILES data of the reagent compounds in the reagent compound limitation data table is deleted from the SMILES data of the chemical reaction formula, the remaining SMILES data is taken as an input data item, and the deleted SMILES data of the reagent compounds is taken as a target data item; and through deep learning of artificial intelligence, an output data item closest to the target data item is generated, the chemical reaction formula is supplemented with the output data item, the chemical reaction formula is input into a reaction prediction model, and if a predicted product is consistent with an original reaction product, it is determined that the output data item is a predicted reagent compound. The chemical reaction reagent is automatically predicted and complemented through the model.

Description

technical field [0001] The invention relates to the application field of medicinal chemistry, in particular to a method for constructing a reagent compound prediction model, a method and a device for automatically predicting and completing chemical reaction reagents. Background technique [0002] In the field of medicinal chemistry applications, the organic synthesis of new chemical molecules requires relevant predictions and judgments on chemical reactions (conceived by organic chemists or virtualized by computer algorithms) to avoid losses and waste caused by experimental failures; in automated synthesis devices, The chemical reaction can only be carried out if there is information on the reaction conditions (especially the compound used as the reagent) that the chemical reaction can carry out. Therefore, automatic prediction of chemical reaction reagents or completion of missing reagents is an important link in the realization of automatic organic synthesis design. [00...

AI Technical Summary

Problems solved by technology

It uses the reagent compound ID as a method of predicting results, and does not pay attention to the role of reagent prediction/completion in reaction judgment-the prediction ID does not contain the chemical inf

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