Molecular sequence generation method and apparatus, and computing equipment

A computing device and sequence technology, applied in the computer field, can solve problems such as long R&D cycle, high R&D cost, and low R&D achievement rate, and achieve the effect of reducing computing cost and improving utilization efficiency

Active Publication Date: 2020-07-03
北京晶泰科技有限公司
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0002] As we all know, drug research and development is a long process, which has the dilemma of long research and development cycle, low rate of research and development results, and high research and development costs.

Method used

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  • Molecular sequence generation method and apparatus, and computing equipment
  • Molecular sequence generation method and apparatus, and computing equipment
  • Molecular sequence generation method and apparatus, and computing equipment

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Embodiment Construction

[0038] Exemplary embodiments of the present disclosure will be described in more detail below with reference to the accompanying drawings. Although exemplary embodiments of the present disclosure are shown in the drawings, it should be understood that the present disclosure may be embodied in various forms and should not be limited by the embodiments set forth herein. Rather, these embodiments are provided for more thorough understanding of the present disclosure and to fully convey the scope of the present disclosure to those skilled in the art.

[0039] figure 1 is a block diagram of a computing device 100 according to one embodiment of the invention. In a basic configuration 102 , computing device 100 typically includes system memory 106 and one or more processors 104 . A memory bus 108 may be used for communication between the processor 104 and the system memory 106 .

[0040] Depending on the desired configuration, processor 104 may be any type of processing including,...

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Abstract

The invention discloses a molecular sequence generation method. The molecular sequence generation method is executed in computing equipment and comprises the following steps of: constructing a searchtree for generating a local sequence, wherein an initial local sequence is a null character positioned on a root node; allowing a plurality of branches to extend from the current local sequence, generating a complete molecule on each branch by adopting a current molecule generation model, and calculating a score of each molecule; selecting a molecular sequence with the highest score, and if the molecular score of the molecular sequence is greater than the current target score, taking the molecule with the molecular sequence as a new target molecule and the molecular score as a new target score; determining a next character of the current local sequence in the new target molecule to add the next character so as to obtain a new local sequence; and setting the new local sequence as a currentlocal sequence, and circularly executing the above steps until no new target molecule is generated and the local sequence of the search tree is the same as a final target molecule. The invention further discloses a corresponding molecular sequence generation device and the computing equipment.

Description

technical field [0001] The present invention relates to the field of computer technology, in particular to a method, device and computing equipment for generating molecular sequences. Background technique [0002] As we all know, drug research and development is a long process, which has the dilemma of long research and development cycle, low rate of research and development results, and high research and development costs. With the update of computer technology and the development of big data technology, artificial intelligence is playing a huge application value in all walks of life, and it has also received extensive attention in the pharmaceutical industry. In the early stage of drug design, it is a key task to find small molecules with excellent activity, druggability and synthesis for a certain disease-related protein target. For small drug-like molecules with a molecular weight of less than 500 Da, the number of species is estimated to reach 10 to the 30th to 60th po...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/50G06N3/04G06N3/08
CPCG16C20/50G06N3/08G06N3/045
Inventor 范方达李远鹏赖力鹏温书豪马健
Owner 北京晶泰科技有限公司
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