title: Statistical molecular design of peptoid libraries.
abstract: Statistical experimental design provides an efficient approach for selecting the building blocks to span the structural space and increase the information content in a combinatorial library. A set of renin-inhibitors, hexapeptoids, is used to illustrate the approach. Multivariate quantitative structure-activity relationships (MQSARs) were developed relating renin inhibition to the peptoid sequences variation, parametrized by the z-scales. By using the information from the models, the number of building block sets could be reduced from six to three. Using a statistical molecular design (SMD) reduces the number of compounds from more than 100,000 down to 90. A second SMD was used for comparison, based on less prior knowledge. This gave a reduction from over 2 billion to 120 compounds.
authors.affiliation: Department of Organic Chemistry, Umeå University, Sweden. Anna.Linusson@chem.umu.se
authors.forename: A
authors.initials: A
authors.lastname: Linusson
authors.forename: S
authors.initials: S
authors.lastname: Wold
authors.forename: B
authors.initials: B
authors.lastname: Nordén
mesh_terms: D000595:Amino Acid Sequence; D000596:Amino Acids; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D008958:Models, Molecular; D015233:Models, Statistical; D009842:Oligopeptides / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D019151:Peptide Library; D034444:Peptoids; D011487:Protein Conformation; D000092502:Renin Inhibitors
chemical_list: D000596:Amino Acids; D004791:Enzyme Inhibitors; D009842:Oligopeptides; D019151:Peptide Library; D034444:Peptoids; D000092502:Renin Inhibitors