Strategy adaptive protein conformation space optimization method based on transfer entropy

Abstract

A strategy adaptive protein conformation space optimization method based on a transfer entropy is disclosed. The method comprises the following steps of 1) giving input sequence information and a protein force field model; 2) initializing; 3) generating a background point; 4) carrying out clustering operation; 5) calculating the transfer entropy; 6) carrying out strategy adaptive operation; 7) carrying out selection operation; and 8) determining whether a termination condition is satisfied, terminating if condition is satisfied and output all optimal solutions. In the method, a conformation solution space is divided into subspaces corresponding to different local optimum solutions, the historical evolutionary information of population is combined to establish the transfer entropy so as tomeasure the exploration degree of the population to the conformation solution space, and then, an entire search process is adaptively divided into two phases, and a phase-specific conformation generation strategy is adopted to improve the prediction accuracy of a protein structure prediction method. By using the strategy adaptive protein conformation space optimization method based on the transferentropy provided in the invention, prediction accuracy is high.

Description

technical field [0001] The present invention relates to a kind of field of bioinformatics, intelligent optimization, computer application, what particularly relate to is a kind of strategy self-adaptive protein conformation space optimization method based on transfer entropy. Background technique [0002] In 2009, the Research Council of the National Academy of Sciences issued a strategic research report, proposing that the era of "New Biology" (New Biology) is coming. To solve practical problems in medicine, pharmacy, and materials science, it is necessary to obtain the structural information of biomacromolecules for functional annotation. For example, proteins can only produce their specific biological functions when they are folded into a specific three-dimensional structure (that is, the tertiary structure of proteins). It is used for configuration search of drug molecules and optimization of protein complex structures in drug screening or design. [0003] Considering t...

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Problems solved by technology

[0006] In order to overcome the shortcomings of low search efficiency and prediction accuracy in existing conformational space optimization methods, the present invention proposes a strategy-adaptive protein conformational space optimization method based on transfer entropy, which divides the conformational solution space into The subspace of the optimal solution is combined with the historical evolution information of the population to establish the transfer entropy, which is used to measure the exploration degree of the population to the conformation solution space, and then the whole search process is adaptively divided into two stages, and a stage-specific conformation generation strategy is adopted , to improve the search efficiency and prediction accuracy of the conformational space optimization method

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