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Method for predicting inhibition concentration of cytochrome P450 enzyme CYP1A2 inhibitor by utilizing simplified partial least squares

A CYP1A2, partial least squares technology, applied in the interdisciplinary field of chemometrics and chemical informatics, can solve the problems that the partial least squares method cannot meet the calculation requirements, and achieve the goal of improving prediction quality and efficiency, reducing risks, and stabilizing the model Effect

Active Publication Date: 2015-08-26
居李生物科技(北京)有限公司
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Problems solved by technology

When the independent variables have serious multiple correlations, the partial least squares (PLS) method may not be able to meet the operational requirements

Method used

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  • Method for predicting inhibition concentration of cytochrome P450 enzyme CYP1A2 inhibitor by utilizing simplified partial least squares
  • Method for predicting inhibition concentration of cytochrome P450 enzyme CYP1A2 inhibitor by utilizing simplified partial least squares
  • Method for predicting inhibition concentration of cytochrome P450 enzyme CYP1A2 inhibitor by utilizing simplified partial least squares

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Embodiment 1

[0050] A simplified partial least squares (SIMPLS) method for predicting the inhibitory concentration of cytochrome P450 enzyme CYP1A2 inhibitors, specific implementation steps:

[0051] 1. Establishment of sample set:

[0052] A total of 52 structures of cytochrome P450 inhibitor molecules and the corresponding inhibitory concentrations were collected, using Gaussion

[0053] view draws the structure of each inhibitor molecule, and optimizes the structure of the compound through the density functional theory (DFT) in Gaussion03 using the B3LYP method and the 6-31G basis set until the four conditions in Gaussion 03 reach convergence. Task, the four conditions are Maximum Force (maximum force, force is gradient), Maximum Displacement (maximum displacement), Rms Force (square root of gradient), Rms Displacement (square root of displacement);

[0054] 2. Establishment of inhibitor molecular descriptor set:

[0055] Modeling cannot directly model the structure of the inhibitor m...

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Abstract

The invention discloses a method for predicting inhibition concentration of a cytochrome P450 enzyme CYP1A2 inhibitor by utilizing simplified partial least squares. The method comprises the steps of: 1) collecting, processing and optimizing sample sets; 2) constructing molecular descriptors of the inhibitor; 3) preliminarily screening molecular descriptors of the inhibitor; 4) scaling data sets of molecular descriptors of the inhibitor again; 5), dividing data sets of molecular descriptors of the inhibitor; 6), setting up a QSAR model; and 7) predicting inhibition concentration of the cytochrome P450 enzyme CYP1A2 inhibitor.The method utilizes the method of partial least squares (PLS) to further estimate and simplify constituents of partial least squares (PLS) in the presence of serious multiple correlations of independent variables on the basis of regression modeling and uses the simplified method of partial least squares (SIMPLS) to precisely predict inhibition concentration of the cytochrome P450 inhibitor.

Description

technical field [0001] The invention relates to a method for simplifying partial least squares to predict the inhibitory concentration of cytochrome P450 enzyme CYP1A2 inhibitors, which belongs to the cross field of chemometrics and chemical informatics. Background technique [0002] The cytochrome enzyme system consists of a group of enzyme proteins encoded by a superfamily of genes. Cytochrome p450 is a superfamily composed of hemoglobin-sulfhydryl salts, widely exists in animals, eukaryotic organisms, plants, fungi and bacteria, and is an essential structural enzyme. The cytochrome P450 superfamily is named with CYP representing cytochrome P450, followed by numbers and letters, followed by three levels of family, sub (or sub) family and enzyme individual. The CYP1A subfamily mainly includes CYP1A1 and CYP1A2. Studies have shown that CYP1A2 is mainly involved in the metabolism of polycyclic aromatic hydrocarbons and aromatic amines. In addition, CYP1A2 is involved in th...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 卢小泉张苗陈晶王世霞关志强马琴
Owner 居李生物科技(北京)有限公司
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