UCR

Computer Science and Engineering



Christian R. Shelton, Associate Professor

RAPID: Randomized Pharmacophore Identification for Drug Design (1998)

by P. W. Finn, L. E. Kavraki, J.-C. Latombe, R. Motwani, C. Shelton, S. Venkatasubramanian, and A. Yao


Abstract: This paper describes a randomized approach for finding invariants in a set of flexible and chemically distinct ligands (drug molecules) that underlies an integrated software system called RAPID currently under development. An invariant is a collection of features embedded in R³ which is present in one or more of the possible low-energy conformations of each ligand. Such invariants are called pharmacophores and contain the parts of the ligand that are primarily responsible for its binding with a receptor. The identification of pharmacophores is crucial in drug design since frequently the structure of targeted receptor is unknown but a number of molecules that interact with it have been discovered by experiments. In these cases the pharmacophore is used as a template for building more effective drugs. It is expected that our techniques and results will prove useful in other applications such as molecular database screening and comparative molecular field analysis.

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P. W. Finn, L. E. Kavraki, J.-C. Latombe, R. Motwani, C. Shelton, S. Venkatasubramanian, and A. Yao (1998). "RAPID: Randomized Pharmacophore Identification for Drug Design." Computational Geometry: Theory and Applications, 10(4). pdf ps ps.gz    

Bibtex citation

@article{FinKavLatMotSheVenYao98,
   author = "P. W. Finn and L. E. Kavraki and J.-C. Latombe and R. Motwani and C. Shelton and S. Venkatasubramanian and A. Yao",
   title = "{RAPID}: Randomized Pharmacophore Identification for Drug Design",
   journal = "Computational Geometry: Theory and Applications",
   year = 1998,
   volume = 10,
   number = 4,
}

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