title: QSAR method for prediction of protein-peptide binding affinity: application to MHC class I molecule HLA-A*0201.
abstract: The support vector machine (SVM), which is a novel algorithm from the machine learning community, was used to develop quantitative structure-activity relationship (QSAR) models for predicting the binding affinity of 152 nonapeptides, which can bind to class I MHC HLA-A*201 molecule. Each peptide was represented by a large pool of descriptors including constitutional, topological descriptors and physical-chemical properties. The heuristic method (HM) was then used to search the descriptor space for selecting the proper ones responsible for binding affinity. The four descriptors were obtained to build linear models based on HM and nonlinear models based on SVM method. The best results are found using SVM: root mean-square (RMS) errors for training, test and whole data set were 0.383, 0.385 and 0.384, respectively. This paper allow the prediction of the binding affinity of new, untested peptides and, through the analysis of contribution of each parameter of different residue at specific position of peptidic ligands, to understand nature of the forces governing binding behavior and suggest new ideas for further synthesis of high-affinity peptides.
authors.affiliation: Department of Chemistry, Lanzhou University, Lanzhou 730000, China.
authors.forename: Chunyan
authors.initials: C
authors.lastname: Zhao
authors.forename: Haixia
authors.initials: H
authors.lastname: Zhang
authors.forename: Feng
authors.initials: F
authors.lastname: Luan
authors.forename: Ruisheng
authors.initials: R
authors.lastname: Zhang
authors.forename: Mancang
authors.initials: M
authors.lastname: Liu
authors.forename: Zhide
authors.initials: Z
authors.lastname: Hu
authors.forename: Botao
authors.initials: B
authors.lastname: Fan
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D001185:Artificial Intelligence; D030562:Databases, Protein; D015234:HLA-A Antigens / Q000737:chemistry* / Q000378:metabolism; D015789:HLA-A2 Antigen; D006801:Humans; D066298:In Vitro Techniques; D016014:Linear Models; D008958:Models, Molecular; D017711:Nonlinear Dynamics; D009842:Oligopeptides / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship
chemical_list: D015234:HLA-A Antigens; C435939:HLA-A*02:01 antigen; D015789:HLA-A2 Antigen; D009842:Oligopeptides