Rational and efficient geometric definition of pharmacophores is essential for the patent process.
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.
Guérin
Georges-Alexandre
GA
BioQuanta Corporation, 2851 South Parker Road (S) 720, Aurora, CO 80014, USA.
Pratuangdejkul
Jaturong
J
Alemany
Monica
M
Launay
Jean-Marie
JM
Manivet
Philippe
P
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
D004364:Pharmaceutical Preparations