公开(公告)号：US20170121852A1

公开(公告)日：2017-05-04

申请号：US15334126

申请日：2016-10-25

Applicant: Samsung Electronics Co., Ltd

Inventor： Tadi Venkata SIVA KIMAR ,  Anirban BHADURI ,  Taeyong KIM ,  Varun GIRI

IPC: C40B30/02 ,  G06F19/00

CPC classification number: G16B35/00 ,  G16C20/10 ,  G16C20/30 ,  G16C20/60

Abstract: 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.

公开(公告)号：US20170235923A1

公开(公告)日：2017-08-17

申请号：US15334456

申请日：2016-10-26

Applicant: Samsung Electronics Co., Ltd

Inventor： Tadi Venkata SIVA KIMAR ,  Anirban BHADURI ,  Taeyong KIM

IPC: G06F19/00 ,  G06F19/12

CPC classification number: G16B5/00 ,  G16C20/10

Abstract: Provided are a method and a device for selecting a pathway for a target compound by combining biochemical and chemical processes together, wherein an input of at least one pathway for synthesis of a target compound or degradation into a target compound is received, hybrid arrangements of one or more reaction steps included in the at least one pathway are predicted, a pathway feasibility score is computed, and at least one hybrid arrangement is selected based on the pathway feasibility score.