title: Rational and efficient geometric definition of pharmacophores is essential for the patent process.
abstract: The geometric description of pharmacophores suffers from approximations. No consensus has been clearly established, despite the increasing interest in using pharmacophores in drug design and in patent applications. We therefore propose an original definition of a pharmacophore using spherical coordinates. These coordinates give a precise description of each point using three parameters: distance to a geometric origin and two angles. If necessary, these parameters can be easily and rapidly converted to cartesian coordinates. Our method can guarantee, to the patent applicant, the safe protection of his intellectual property by both improving markedly the readability of a pharmacophore definition and bringing, to the person who is skilled in the art, enough information to understand easily the essence of the invention.
authors.affiliation: BioQuanta Corporation, 2851 South Parker Road (S) 720, Aurora, CO 80014, USA.
authors.forename: Georges-Alexandre
authors.initials: GA
authors.lastname: Guérin
authors.forename: Jaturong
authors.initials: J
authors.lastname: Pratuangdejkul
authors.forename: Monica
authors.initials: M
authors.lastname: Alemany
authors.forename: Jean-Marie
authors.initials: JM
authors.lastname: Launay
authors.forename: Philippe
authors.initials: P
authors.lastname: Manivet
mesh_terms: D017076:Computer-Aided Design; D032921:Consensus; D015195:Drug Design; D006801:Humans; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D015394:Molecular Structure; D010330:Patents as Topic; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013237:Stereoisomerism; D009626:Terminology as Topic
chemical_list: D004364:Pharmaceutical Preparations