Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Advanced Search  

 
Recursive Distance Partitioning Algorithm for Common Pharmacophore Identification Fangqiang Zhu* and Dimitris K. Agrafiotis
 

Summary: Recursive Distance Partitioning Algorithm for Common Pharmacophore Identification
Fangqiang Zhu* and Dimitris K. Agrafiotis
Johnson & Johnson Pharmaceutical Research & Development, L.L.C. 665 Stockton Drive,
Exton, Pennsylvania 19341
Received February 12, 2007
An improved method for exhaustively identifying common pharmacophores from a given list of 3D
conformers is proposed. The method partitions feature lists into multidimensional boxes according to the
distances between the pharmacophore centers. Unlike some existing techniques, each feature list is mapped
into multiple boxes to ensure that good matches will never be missed due to the partitioning. To circumvent
the computational complexity of the problem, a recursive distance partitioning (RDP) algorithm is introduced,
in which the partitioning and the elimination of unqualified feature lists are carried out at multiple levels.
The method is demonstrated to be both accurate and efficient.
INTRODUCTION
Identifying or designing active ligands against a specific
biological target is one of the most important tasks in drug
discovery. While structure-based techniques have greatly
advanced our ability to design bioactive molecules, the
approach is only applicable to a limited number of targets
whose 3D structures have been experimentally determined
through X-ray crystallography or NMR. Many important

  

Source: Agrafiotis, Dimitris K. - Molecular Design and Informatics Group, Johnson & Johnson Pharmaceutical Research and Development

 

Collections: Chemistry; Computer Technologies and Information Sciences