Development Of A Peptide Quantitative Structure-Activity Relationship Database Based On Active Peptide Samples

Since bioactive peptides play a vital role in the processes of metabolism and physiological regulation in human body,the development of peptide drugs has gradually become an important growth point in pharmaceutical industry.As computer-aided quantitative structure-activity relationship(QSAR)is widely used in the field of peptide structure optimization and molecular design,the complex connection between the underlying sequence of the peptide and its high-level functions has gradually become known.In recent years,peptide QSAR(p QSAR)has been mainly used in modeling and predicting various biological functions of active peptides,including inhibitory activity,binding affinity,physicochemical properties,etc.In addition,short linear peptide fragments inside proteins participate in a large number of weak and reversible protein interactions in cell signaling networks.In recent years,the development of protein and peptidomics methods has accumulated a large amount of data for this purpose.As a result,researchers need to mine information from massive peptide literature and data,which greatly reduces the efficiency of analysis.In order to help researchers in the field of peptide quantitative structure-activity relationship obtain p QSAR data more directly and efficiently,we urgently need a comprehensive data resource related to this direction.In view of this,thesis started to develop an online peptide quantitative structure-activity relationship database based on previously published bioactive peptide data,called Pep QSAR.Through the construction and careful design of the database website system,it can provide information interaction functions and data search engines.What’s more,it will achieve a largest range of data sharing and promote informatization process of p QSAR.Users can access the database through http://i.uestc.edu.cn/PQsar DB/.Thesis follows a basic process of developing and constructing a website,and constructs the system using current computer website development and design technology.The main functional modules include: bioactive peptide module,protein-peptide complex binding affinity module and QSAR model module.Among them,the bioactive peptide module can realize viewing,searching and downloading of 1965 bioactive peptide sequences and their activity value information.The protein-peptide complex module contains structurebased binding affinity data for 356 protein-peptide complexes,mainly providing information about receptor proteins,ligand peptide sequences,and binding affinity.Besides,in the QSAR model module,all previously published p QSAR models in the database website system are displayed comprehensively.Subsequent test results showed that Pep QSAR can meet the needs of website development and design in the field of peptide quantitative structure-activity relationship.The realization of this database website system is conducive to standardizing the management of active peptide data and promoting the informatization process of p QSAR-related research,which is of great significance to the data use of scientific researchers in related fields.