The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Sep. 13, 2022
Filed:
May. 09, 2018
Shenzhen Jingtai Technology Co., Ltd., Guangdong, CN;
Yang Liu, Guangdong, CN;
Peiyu Zhang, Guangdong, CN;
Mingjun Yang, Guangdong, CN;
Guangxu Sun, Guangdong, CN;
Jian Ma, Guangdong, CN;
Lipeng Lai, Guangdong, CN;
Shuhao Wen, Guangdong, CN;
SHENZHEN JINGTAI TECHNOLOGY CO., LTD., Guangdong, CN;
Abstract
The invention relates to an automatic conformation analysis method for quasi-drug organic molecules. The method includes: extracting a group of fragments from an input molecule, wherein there are primarily three types of fragments: a flexible bond fragment, a ring isomerism fragment and a conformation isomerism fragment; carrying out knowledge-based conformation recommendation; carrying out conformation recommendation based on force field scanning; verifying, by QM, the generated conformations, wherein if the verification succeeds, it indicates that the recommended conformations are valid; or otherwise, the force field is corrected; collecting conformation lists of the fragments; and combining and optimizing conformation parameters of the fragments through a genetic algorithm, and finding out a set of optimal conformations. The invention integrates the advantages of a knowledge-based method and the advantages of a computation method, so that accurate conformation recommendations can be acquired.