title: A New Descriptor of Amino Acids-SVGER and its Applications in Peptide QSAR.
abstract: In the study of peptide quantitative structure activity relationship (QSAR), a new descriptor of amino acids (SVGER) was calculated. It was applied in two peptides which are angiotensin converting enzyme inhibitors and bitter tasting threshold of di-peptide. QSAR models were built by stepwise multiple regression-multiple linear regression (SMR-MLR) and stepwise multiple regression-partial least square regression (SMR-PLS). In the SMR-MLR models for angiotensin converting enzyme inhibitors, the squared cross-validation correlation coefficient (QLOO2) was 0.907, squared correlation coefficient between predicted and observed activities (Rcum2) was 0.977 and external multiple correlation coefficient (Qext2) was 0.867. The corresponding data for the bitter tasting threshold of di-peptide were 0.802, 0.966, 0.719. While in the SMR-PLS model, QLOO2, Rcum2and Qext2were 0.804, 0.915, 0.858 for angiotensin converting enzyme inhibitors and 0.782, 0.881, 0.747 for bitter tasting threshold of di-peptide. Our results showed that descriptor SVGER can afford good account of relationships between activity and structure of peptide drugs.
authors.affiliation: Shaanxi University of Science & Technology, Xi'an, PR China.
authors.forename: Jianbo
authors.initials: J
authors.lastname: Tong
authors.affiliation: Shaanxi University of Science & Technology, Xi'an, PR China.
authors.forename: Lingxiao
authors.initials: L
authors.lastname: Li
authors.affiliation: Shaanxi University of Science & Technology, Xi'an, PR China.
authors.forename: Min
authors.initials: M
authors.lastname: Bai
authors.affiliation: Shaanxi University of Science & Technology, Xi'an, PR China.
authors.forename: Kangnan
authors.initials: K
authors.lastname: Li
mesh_terms: D000806:Angiotensin-Converting Enzyme Inhibitors / Q000737:chemistry; D016014:Linear Models; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000806:Angiotensin-Converting Enzyme Inhibitors; D010455:Peptides
keywords: Descriptor; Multiple linear regression; Partial least square regression; Peptide drugs; QSAR