<?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%">Venkatasubramanian, S.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Search Techniques for Rational Drug Design</style></title><secondary-title><style face="normal" font="default" size="100%">International Conference on Intelligent Information Systems</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><pub-dates><date><style  face="normal" font="default" size="100%">December</style></date></pub-dates></dates><publisher><style face="normal" font="default" size="100%">IEEE press</style></publisher><pub-location><style face="normal" font="default" size="100%">Grand Bahama</style></pub-location><pages><style face="normal" font="default" size="100%">2-6</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">Pharmaceutical drug design is a long and expensive process. Early selection of promising molecules can dramatically improve this process, but this selection is often similar to searching for a needle in a haystack. In most cases, all that a chemist initially has is a small collection of molecules that exhibit enough desired activity to hypothesize that they share a 3D atomic substructure binding to the same receptor site. A key problem is to identify this substructure, which can then be used as a pattern to screen databases of molecules. This problem is complicated by the fact that a drug molecule is “flexible” and can achieve many low-energy (stable) states. We present search techniques that we have developed to find these low-energy states and to identify common 3D substructures that appear in at least one low-energy state of most molecules in a given collection. We also show experimental results obtained with a software system implementing these techniques.</style></abstract><work-type><style face="normal" font="default" size="100%">inproceedings</style></work-type></record></records></xml>