title: Patenting computer-designed peptides.
abstract: The problem of designing new peptides that possess specific properties, such as bactericidal activity, is of wide interest. Recently, attention has focused on the use of Computer-Aided Molecular Design techniques in parallel with more traditional 'synthesise and test' methods. These techniques may typically use Genetic Algorithms to optimise molecules based on Neural Network models that predict activity. In this paper we describe a successful application of this Molecular Design methodology that has resulted in novel bactericidal peptides of real value. A key issue for commercial utilisation of such results is the ability to protect the intellectual property rights associated with the discovery of new molecules. Typically peptide patents use structural templates of amino acid hydrophobicity-hydrophilicity that define highly regular peptide patent spaces. In an extension of established patenting practice we describe a patent application that uses a Neural Net predictive model to define the regions of peptide space that we claim within the patent. This formalism makes no a priori assumptions about the regularity of the patent space. A preliminary comparative investigation of the shape and size of this and other bactericidal peptide patent spaces is conducted.
authors.affiliation: Unilever Research, Port Sunlight Laboratory, Wirral, U.K.
authors.forename: S
authors.initials: S
authors.lastname: Patel
authors.forename: I P
authors.initials: IP
authors.lastname: Stott
authors.forename: M
authors.initials: M
authors.lastname: Bhakoo
authors.forename: P
authors.initials: P
authors.lastname: Elliott
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D000900:Anti-Bacterial Agents / Q000737:chemistry*; D017076:Computer-Aided Design; D015195:Drug Design; D008958:Models, Molecular; D008969:Molecular Sequence Data; D010330:Patents as Topic; D010455:Peptides
chemical_list: D000900:Anti-Bacterial Agents; D010455:Peptides