title: Two-level QSAR network (2L-QSAR) for peptide inhibitor design based on amino acid properties and sequence positions.
abstract: In the design of peptide inhibitors the huge possible variety of the peptide sequences is of high concern. In collaboration with the fast accumulation of the peptide experimental data and database, a statistical method is suggested for peptide inhibitor design. In the two-level peptide prediction network (2L-QSAR) one level is the physicochemical properties of amino acids and the other level is the peptide sequence position. The activity contributions of amino acids are the functions of physicochemical properties and the sequence positions. In the prediction equation two weight coefficient sets {ak} and {bl} are assigned to the physicochemical properties and to the sequence positions, respectively. After the two coefficient sets are optimized based on the experimental data of known peptide inhibitors using the iterative double least square (IDLS) procedure, the coefficients are used to evaluate the bioactivities of new designed peptide inhibitors. The two-level prediction network can be applied to the peptide inhibitor design that may aim for different target proteins, or different positions of a protein. A notable advantage of the two-level statistical algorithm is that there is no need for host protein structural information. It may also provide useful insight into the amino acid properties and the roles of sequence positions.
authors.affiliation: a State Key Laboratory of Non-food Biomass and Enzyme Technology , National Engineering Research Center for Non-food Biorefinery, Guangxi Academy of Sciences , 98 Daling Road, Nanning , China.
authors.forename: Q S
authors.initials: QS
authors.lastname: Du
authors.forename: Y
authors.initials: Y
authors.lastname: Ma
authors.forename: N Z
authors.initials: NZ
authors.lastname: Xie
authors.forename: R B
authors.initials: RB
authors.lastname: Huang
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D000596:Amino Acids / Q000737:chemistry*; D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology; D015195:Drug Design; D016018:Least-Squares Analysis; D010455:Peptides / Q000737:chemistry*; D011506:Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000596:Amino Acids; D019380:Anti-HIV Agents; D010455:Peptides; D011506:Proteins
keywords: HIV-1 fusion inhibitor; amino acids; peptide inhibitor design; physicochemical properties; sequence positions; two-level QSAR network