Molecular screening method and computing device

A technology of computing equipment and screening methods, applied in molecular design, computer combinatorial chemistry, etc., can solve the problems of long R&D cycle, high R&D cost, low R&D achievement rate, etc., to improve the accuracy and speed up the R&D process.

Pending Publication Date: 2021-05-11
北京晶泰科技有限公司
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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

Method used

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  • Molecular screening method and computing device
  • Molecular screening method and computing device
  • Molecular screening method and computing device

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Embodiment Construction

[0024] 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.

[0025] 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 .

[0026] Depending on the desired configuration, processor 104 may be any type of processing including,...

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Abstract

The invention discloses a molecule screening method which is suitable for being executed in computing equipment. The method comprises the following steps: obtaining a structure file of a target spot, the structure file being a ligand structure file, an acceptor structure file or an acceptor-ligand compound structure file, the ligand structure file comprising a plurality of ligand molecules, the acceptor structure file comprising acceptor molecules, and the acceptor-ligand compound structure file comprising ligand molecules and acceptor molecules; extracting a pharmacophore corresponding to the structure file as a pharmacophore model of the target spot; performing conformation search on each candidate molecule in the candidate molecule library to obtain a plurality of conformations corresponding to each candidate molecule; and aligning each conformation of each candidate molecule with the pharmacophore model to obtain a plurality of candidate molecules of which the alignment degree meets a predetermined condition as target molecules. The invention also discloses a computing device suitable for executing the method.

Description

technical field [0001] The invention relates to the field of drug virtual screening, in particular to a molecular screening method and computing equipment. 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 process of new drug discovery, virtual screening can increase the enrichment of active molecules. By predicting the activity of compounds, it can save a lot of manpower and material resources, shorten the drug development cycle, and accelerate the transformation of research results. Therefore, it has attracted scientific research institut...

Claims

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Application Information

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IPC IPC(8): G16C20/50G16C20/64
CPCG16C20/50G16C20/64
Inventor 马松龄郑莲君马文志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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