@inproceedings{2433c3d74a88467380416bfbe5432c64,
title = "Quantitative comparison of five molecular structure spaces in selecting analogs of chemicals",
abstract = "Five methods for characterizing intermolecular similarity have been used in the selection of analogs for a diverse set of seventy-six compounds. These methods include an atom pair (AP) based similarity measure, three principal component spaces derived from topostructural indices, topochemical indices, the combined set of all (topostructural and topochemical) indices, as well as one structure space consisting of principal components calculated from physicochemical properties. Each method has been used in the selection of sets analogs, ranging from five to forty in number in increments of five, for each of the seventy-six compounds. The degree of overlap of the sets of analogs selected by the five separate methods was analyzed.",
keywords = "Analog selection, Atom pairs, Molecular graph, Molecular similarity, Principal components",
author = "Basak, {Subhash C} and Gute, {Brian D} and Grunwald, {Gregory D.}",
year = "2007",
month = dec,
day = "1",
doi = "10.1063/1.2836136",
language = "English (US)",
isbn = "9780735404786",
series = "AIP Conference Proceedings",
number = "2",
pages = "544--547",
booktitle = "Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)",
edition = "2",
note = "International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 ; Conference date: 25-09-2007 Through 30-09-2007",
}