公开(公告)号：US10332619B2

公开(公告)日：2019-06-25

申请号：US14854222

申请日：2015-09-15

Applicant: Samsung Electronics Co., Ltd.

Inventor： Varun Giri ,  Venkata Tadi Siva Kumar ,  Anirban Bhaduri ,  Kyusang Lee ,  Saswati Dana ,  Taeyong Kim

IPC: G01N33/48 ,  G01N33/50 ,  G16C20/10

Abstract: Provided are a method and apparatus for designing and processing a rule pipeline for in silico prediction of chemical reactions. The method includes designing a rule pipeline from at least one rule for chemical conversion and processing at least one input molecule by using the designed rule pipeline to predict a chemical reaction based on a processing result of the processing.

公开(公告)号：US20160196323A1

公开(公告)日：2016-07-07

申请号：US14984190

申请日：2015-12-30

Applicant: Samsung Electronics Co., Ltd.

Inventor： Taeyong Kim ,  Venkata Tadi Siva Kumar ,  Varun Giri ,  Anirban Bhaduri

IPC: G06F17/30

CPC classification number: G16C20/10

Abstract: 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.

Abstract translation: 在评估生物化学合成途径的方法中，处理输入数据（即代表化学途径，反应和/或分子的数据）以提取选自以下的至少一种的特征：分子 亚结构，根据分子转化类型分类的至少一个分子亚结构的缔合和反应转化类型的缔合。 可以基于从化学知识库（例如，数据库存储化学数据）提取的关联度量对输入数据进行排名或过滤，从而能够预测或选择合适的化学途径，反应和/或分子。