Luciferase inhibitor screening model construction method and luciferase inhibitor screening method

Abstract

The invention relates to a luciferase inhibitor screening model construction method and a luciferase inhibitor screening method. The luciferase inhibitor screening model construction method comprisesthe steps of obtaining a model training set, calculating molecular descriptors of the model training set, performing feature selection on the molecular descriptors to obtain a target molecular descriptor set, and establishing an initial luciferase inhibitor screening model according to the target molecular descriptor set and at least two preset algorithms, wherein the initial luciferase inhibitorscreening model comprises a single molecular characterization model and a combined characterization model; and obtaining a model evaluation data set, and evaluating the prediction capability of the initial luciferase inhibitor screening model according to the model evaluation data set to obtain the luciferase inhibitor screening model. By adopting the method, the fluorescent agent screening modelwith high practicability and credibility can be constructed. By adopting the luciferase inhibitor screening method, a non-luciferase inhibitor can be rapidly and accurately screened out, time and labor are saved, and the detection efficiency of the luciferase inhibitor is improved.

Description

technical field [0001] The present application relates to the technical field of computer-aided drug design, in particular to a luciferase inhibitor screening model construction method, device, computer equipment and storage medium, and a luciferase inhibitor screening method, device, computer equipment and storage medium. Background technique [0002] Luciferase detection technology is an important detection method in high-throughput screening. It mainly uses the ATP (Adenosine-Triphosphate, adenosine-triphosphate) concentration in the bioluminescent enzyme detection experiment to determine the activity of the enzyme. However, the emergence of luciferase inhibitors has led to frequent false positive results in bioluciferase detection, and these interfering compounds are ubiquitous in the database. Therefore, it is particularly important to effectively identify luciferase inhibitors in advance and eliminate the potential threat of luciferase inhibitors as false positive comp...

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Problems solved by technology

However, the above-mentioned experimental detection methods for luciferase inhibitor detection methods are not only limited by experimental conditions and experimental funds, but also need to consume a lot of time and labor costs, making the detection efficiency of luciferase inhibitors not high; using computer screening models Due to the limitation of the amount of original data, the practical application of the model is very limited.

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