Lead compound virtual screening method and device

A leading compound and virtual screening technology, applied in the field of virtual screening of lead compounds, can solve the problems of difficult to build virtual screening models, time-consuming, etc.

Active Publication Date: 2018-03-30
NANJING UNIV OF POSTS & TELECOMM
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Problems solved by technology

Moreover, since the number of compounds is often very large, it will be very time-consuming to construct a good machine learning-based liga

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  • Lead compound virtual screening method and device
  • Lead compound virtual screening method and device
  • Lead compound virtual screening method and device

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Embodiment Construction

[0039] In order to more clearly illustrate the technical solutions in the embodiments of the present invention, the following will briefly introduce the accompanying drawings that need to be used in the descriptions of the embodiments or prior art. Obviously, the accompanying drawings in the following description are the An algorithm model of , for those of ordinary skill in the art, other drawings can also be obtained based on these drawings without any creative effort.

[0040] In order to make the technical solutions and advantages of the algorithm and model of the present invention clearer, the algorithm and model of the present invention will be clearly and completely described below in conjunction with the accompanying drawings in the algorithm and model of the present invention. Based on the algorithms and models in the present invention, all other algorithms and models obtained by persons of ordinary skill in the art without making creative efforts belong to the protect...

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Abstract

The invention discloses a lead compound virtual screening method and device. The method includes the steps of generation of molecular fingerprints of lead compounds on drug targets and bioactivity prediction of interaction between the lead compounds and the drug targets. The generation of the molecular fingerprints includes a molecular fingerprint part based on a module unit, a weighting molecularfingerprint part and a bioactivity part. During the bioactivity prediction, ligand molecular fingerprints and bioactivity values are utilized to serve as input of a random forest regression model, and a prediction model is constructed. Additionally, the device includes a universal tool for virtual screening on the basis of ligands, a prediction tool for the bioactivity generated when the lead compounds take effects on the drug targets, and a generation tool of the molecular fingerprints of the lead compounds on the drug targets. At present, molecular fingerprints which are excellent in performance and are used for the bioactivity prediction are often greater in length, and however, by adopting a designed deep learning algorithm, molecular fingerprints which are excellent in performance and smaller in length can be generated so that the best bioactivity prediction model of drug target ligands can be obtained.

Description

technical field [0001] The application relates to a method and device for virtual screening of lead compounds, belonging to the field of computer technology. Background technique [0002] With the rapid development of life sciences at the end of the last century, the completion of the Human Genome Project (HGP) and the implementation of the subsequent functional genome project, drug research and medical drug industry have entered a new historical period. [0003] As we all know, the research and development of new drugs is a high-input and low-efficiency work, including five steps: target identification and verification, biological detection, discovery and optimization of lead compounds, clinical verification, and marketing. Among them, the lead compound is a compound with certain biological activity and chemical structure obtained through various ways and means, which has pharmacological or biological activity, and can be used to develop new drugs to improve drug potency, s...

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Application Information

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IPC IPC(8): G06F19/00
CPCG16C20/30G16C20/40G16C20/70
Inventor 吴建盛朱文勇张邱鸣姜烨孙顾威
Owner NANJING UNIV OF POSTS & TELECOMM
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