Development Of A Peptide Quantitative Structure-Activity Relationship Database Based On Amino Acid Descriptors

Peptide Quantitative Structure-Activity Relationship(PQSAR)is a commonly used method in drug research and development.It is used to model the quantitative relationship between peptide structure and biological activity,which can help researchers quickly evaluate different Active peptides and predict their biological activity to guide drug design and optimization.In the study of peptide quantitative structure-activity relationship,when establishing the functional relationship between the data matrix of the peptide structure and the activity of the active peptide,it is necessary to characterize the structure of the peptide,and the amino acid descriptor is a feature used to describe the sequence information of the peptide representation,which we use to convert the structural sequence of a peptide into numerical information that can be modeled mathematically.With the wide application of peptide quantitative structure-activity relationship in the field of peptide activity prediction and computer-aided drug design,the research literature on amino acid descriptors in peptide quantitative structure-activity relationship has also increased exponentially.According to incomplete statistics,it has been published at home and abroad.There are more than 80 kinds of amino acid descriptors,and this number is still increasing.In the face of a large number of amino acid descriptor data,their comprehensive information collection and mutual comparative analysis are relatively complicated,which is also a big gap in this field.We used "amino acid descriptor" or "descriptor of amino acids" as the search key word,searched Springer,NCBI,CNKI and other domestic and foreign literature databases,screened to remove duplicates and excluded redundant data,and obtained a total of 81 different types of amino acid descriptions subs and their detailed build information.On the basis of this,this paper establishes a peptide quantitative structure-activity relationship database based on amino acid descriptors to collect and sort out the information of all amino acid descriptors proposed so far,and build a peptide QSAR data network,so that all amino acids can be described The relevant information of the peptides and various constructed peptide QSAR model data can be searched on this network,which provides great convenience for subsequent related research.According to the general relational database design process,this paper designed and created the local peptide quantitative structure-activity relationship My SQL database,and then imported the collected amino acid descriptor data into the database through the file import method provided by Navicat.Finally,an integrated development environment Xampp was built on the Linux system(the environment integrated Apache server,My SQL database and PHP programming language,etc.),and an online web service platform for the database was built based on the B/S architecture.This platform can realize the functions of data keyword retrieval,data management and sharing,and downloading of data files for the database we built.Through the database constructed in this paper,the induction and arrangement of amino acid descriptors and peptide quantitative structure-activity relationship model data can be realized,which can greatly promote the application of amino acid descriptors in the fields of bioinformatics and computational biology,and become a peptide An important tool in quantitative structure-activity relationship studies.