Device and method to screen ligand molecular characteristics in drug design

A ligand molecule and feature screening technology, which is applied in molecular design, calculation, chemical statistics, etc., can solve problems such as difficult to build virtual screening models, and the number of ligands is small, so as to save manpower, material and financial resources and improve feature screening , the effect of improving robustness

Inactive Publication Date: 2018-08-14
NANJING UNIV OF POSTS & TELECOMM
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0004] For some macromolecular compounds, although they are important drug targets, the number of ligands found is very small, and it is difficult to build a good virtual screening model

Method used

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  • Device and method to screen ligand molecular characteristics in drug design
  • Device and method to screen ligand molecular characteristics in drug design
  • Device and method to screen ligand molecular characteristics in drug design

Examples

Experimental program
Comparison scheme
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Embodiment Construction

[0040] The specific embodiments of the present invention will be described in detail below, but it should be understood that the protection scope of the present invention is not limited by the specific embodiments.

[0041] Unless otherwise expressly stated otherwise, throughout the specification and claims, the term "comprising" or its transformations such as "including" or "including" will be understood to include the stated elements or components, and not Other elements or other components are not excluded.

[0042] A feature screening method of this application is as figure 1 Shown, including steps:

[0043] Step 101: Obtain the required initial data set.

[0044] specifically,

[0045] CANONICAL SMILES

STANDARD VALUE

STANDARD UNITS

C(C1=NCCN1)c2cccc3ccccc23

2.29

nM

[0046] Table 1

[0047] Taking Table 1 as an example, the initial data set includes:

[0048] canonical smiles: the ligand of the ligand molecule, used to generate the molecular characteristics of the ligand;

...

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Abstract

The invention discloses a ligand molecular characteristic screening method and device based on multitask learning for drug design. In drug molecular virtual screening based on ligands, few ligand molecules are discovered for important drug targets, and it is very difficult to establish a virtual screening model. A multitask learning method based on Lasso is utilized to acquire ligand molecular related characteristics through inter-task relevancy via robustness selection. The activity of ligand molecules is generally associated with few sub-structures; key factors that determine interactivity of a body and a ligand are quickly found, the problem with model construction when task sample quantity is low is solved, co-acting factors and independent acting factors are discovered; model robustness is improved; sub-structures associated with ligand activity are obtained, and characteristic screening is effectively performed.

Description

Technical field: [0001] The invention belongs to the technical field of computer-aided design for drug research and development, and particularly relates to a screening device for ligand molecular features in drug design, and also includes a screening method using the device. Background technique: [0002] In recent years, how to improve the effectiveness of virtual drug screening and how to study some potential drug targets have become important issues in the development of new drugs. For sub-families of related subjects without three-dimensional structure and a small number of ligands, how to virtually screen them has become a problem that must be solved. And machine learning methods, using data, better solve these problems [0003] In the past two decades, the development of computers has made virtual screening technology widely used in the drug discovery process. Virtual screening is a reliable method, mainly to screen the active molecules of large organisms in the small mole...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16C20/50G16C20/70
Inventor 胡海峰孙怡
Owner NANJING UNIV OF POSTS & TELECOMM
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