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Method for Predicting Inhibitory Concentration of Cytochrome p450 1A2 Inhibitors

A technology of cytochrome and inhibitory concentration, which is applied in the interdisciplinary field of chemometrics and cheminformatics, 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, lowering costs, and reducing risks Effect

Active Publication Date: 2017-11-10
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 Inhibitory Concentration of Cytochrome p450 1A2 Inhibitors
  • Method for Predicting Inhibitory Concentration of Cytochrome p450 1A2 Inhibitors
  • Method for Predicting Inhibitory Concentration of Cytochrome p450 1A2 Inhibitors

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Embodiment 1

[0045] A method for simplifying partial least squares (SIMPLS) prediction of the inhibitory concentration of cytochrome P450 enzyme CYP1A2 inhibitors, specific implementation steps:

[0046] 1. Establishment of sample set:

[0047] A total of 52 structures of cytochrome P450 inhibitor molecules and the corresponding inhibitory concentrations were collected, and the structure of each inhibitor molecule was drawn using Gaussion view, and the density functional theory (DFT) of Gaussion03 was used to use the B3LYP method and the 6-31G group The group optimizes the structure of the compound until the four conditions in Gaussion 03 converge. The four conditions are Maximum Force (maximum force, force is the gradient), Maximum Displacement (maximum displacement), Rms Force (gradient square root), Rms Displacement (square root of displacement);

[0048] 2. Establishment of inhibitor molecular descriptor set:

[0049] Modeling cannot directly model the structure of the inhibitor mole...

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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, which widely exists in animals, eukaryotic organisms, plants, fungi and bacteria, and is an essential structural enzyme. The cytochrome P450 superfamily is named with CYP on behalf of cytochrome P450, followed by numbers and letters, followed by family, sub (or sub) family and enzyme individual three levels. 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...

Claims

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Application Information

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Patent Type & Authority Patents(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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