title: A descriptor of amino acids: SVRG and its application to peptide quantitative structure-activity relationship.
abstract: In this work, a descriptor, SVRG (principal component scores vector of radial distribution function descriptors and geometrical descriptors), was derived from principal component analysis (PCA) of a matrix of two structural variables of coded amino acids, including radial distribution function index (RDF) and geometrical index. SVRG scales were then applied in three panels of peptide quantitative structure-activity relationships (QSARs) which were modelled by partial least squares regression (PLS). The obtained models with the correlation coefficient (R²(cum)), cross-validation correlation coefficient (Q²(LOO)) were 0.910 and 0.863 for 48 bitter-tasting dipeptides; 0.968 and 0.931 for 21 oxytocin analogues; and 0.992 and 0.954 for 20 thromboplastin inhibitors. Satisfactory results showed that SVRG contained much chemical information relating to bioactivities. The approach may be a useful structural expression methodology for studies on peptide QSAR.
authors.affiliation: College of Chemistry & Chemical Engineering, Shaanxi University of Science & Technology, Xi'an, PR China. jianbotong@yahoo.com.cn
authors.forename: J
authors.initials: J
authors.lastname: Tong
authors.forename: T
authors.initials: T
authors.lastname: Che
authors.forename: Y
authors.initials: Y
authors.lastname: Li
authors.forename: P
authors.initials: P
authors.lastname: Wang
authors.forename: X
authors.initials: X
authors.lastname: Xu
authors.forename: Y
authors.initials: Y
authors.lastname: Chen
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D016018:Least-Squares Analysis; D010121:Oxytocin / Q000737:chemistry; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D013925:Thromboplastin / Q000037:antagonists & inhibitors
chemical_list: D000596:Amino Acids; D010121:Oxytocin; D013925:Thromboplastin