title: SVEEVA descriptor application to peptide QSAR.
abstract: A new descriptor, SVEEVA (principal component scores vector of electronic eigenvalue descriptors), was derived from principal component analysis (PCA) of a matrix of 220 electronic eigenvalue descriptors of coded amino acids. SVEEVA scales were then applied in three panels of peptide quantitative structure-activity relationship (QSAR) that were modeled by partial least squares regression (PLS). The obtained models with the correlation coefficient (R²(cum), cross-validation correlation coefficient (Q²(LOO) were 0.894 and 0.839 for 58 angiotensin-converting enzyme inhibitors, 0.995 and 0.949 for 12 antimicrobial polypeptides, and 0.995 and 0.976 for 20 thromboplastin inhibitors. Satisfactory results showed that information related to biological activity can be systemically expressed by SVEEVA scales, which may be a useful structural expression methodology for study on peptide QSAR.
authors.affiliation: College of Chemistry and Chemical Engineering, Shaanxi University of Science & Technology, Xi'an, P. R. China. jianbotong@yahoo.com.cn
authors.forename: Jianbo
authors.initials: J
authors.lastname: Tong
authors.forename: Ting
authors.initials: T
authors.lastname: Che
authors.forename: Shuling
authors.initials: S
authors.lastname: Liu
authors.forename: Yunfei
authors.initials: Y
authors.lastname: Li
authors.forename: Ping
authors.initials: P
authors.lastname: Wang
authors.forename: Xiameng
authors.initials: X
authors.lastname: Xu
authors.forename: Yang
authors.initials: Y
authors.lastname: Chen
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D000806:Angiotensin-Converting Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000494:pharmacology; D016018:Least-Squares Analysis; D010455:Peptides / Q000737:chemistry* / Q000494:pharmacology; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D013925:Thromboplastin / Q000037:antagonists & inhibitors
chemical_list: D000596:Amino Acids; D000806:Angiotensin-Converting Enzyme Inhibitors; D000900:Anti-Bacterial Agents; D010455:Peptides; D013925:Thromboplastin