<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>47</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Finn, P. W.</style></author><author><style face="normal" font="default" size="100%">L. E. Kavraki</style></author><author><style face="normal" font="default" size="100%">Jean-Claude Latombe</style></author><author><style face="normal" font="default" size="100%">Motwani, R.</style></author><author><style face="normal" font="default" size="100%">Shelton, C.</style></author><author><style face="normal" font="default" size="100%">Venkatasubramanian, S.</style></author><author><style face="normal" font="default" size="100%">Yao, A.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">RAPID: Randomized Pharmacophore Identification for drug design</style></title><secondary-title><style face="normal" font="default" size="100%">ACM Conference on Computational Geometry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">computer-assisted drug design</style></keyword><keyword><style  face="normal" font="default" size="100%">kavrakilab</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1997</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://doi.acm.org/10.1145/262839.262993</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">ACM press</style></publisher><pub-location><style face="normal" font="default" size="100%">Nice, France</style></pub-location><pages><style face="normal" font="default" size="100%">324-333</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">This paper describes a randomized approach for finding invariant
in a set of flexible Iigands (drug molecules) that underlies
an integrated software system called RAPID currently under
development. An invariant is a collection of features embedded
in 3?3 which is present in one or more of the possible
low-energy conformations of each Iigand. Such invariants
of chemically distinct molecules are useful for computational
chemists since they may represent candidate pharmacophores.
A pharmacophore contains the parts of the Iigand that are primarily
responsible for its interaction and binding with a specific
receptor. It is regarded as an inverse image of a receptor and is
used as a template for building more effective pharmaceutical
drugs. The identification of pharmacophores is crucial in drug
design since the structure of the targeted receptor is frequently
unknown, but a number of molecules that interact with the
receptor have been discovered by experiments. It is expected
that our techniques and the results produced by our system will
prove useful in other applications such as molecular database
screening and comparative molecular field analysis.</style></abstract><work-type><style face="normal" font="default" size="100%">inproceedings</style></work-type></record></records></xml>