{"_id":"A34Q7r39yT2BjuyN3","bibbaseid":"agrafiotis-stochasticalgorithmsformaximizingmoleculardiversity-1997","downloads":0,"creationDate":"2016-02-18T13:03:30.365Z","title":"Stochastic Algorithms for Maximizing Molecular Diversity","author_short":["Agrafiotis, D."],"year":1997,"bibtype":"article","biburl":"https://dl.dropboxusercontent.com/u/26998770/main.bib","bibdata":{"bibtype":"article","type":"article","abstract":"A common problem in the emerging field of combinatorial drug design is the selection of an appropriate subset of compounds for chemical synthesis and biological evaluation. In this paper, we introduce a new family of selection algorithms that combine a stochastic search engine with a user-defined objective function that encodes any desirable selection criterion. The method is applied to the problem of maximizing molecular diversity, and the results are visualized using Sammon's nonlinear mapping algorithm. By separating the search method from the performance metric, the method can be easily extended to perform complex multiobjective selections in advanced decision-support systems.","address":"1155 16TH ST, NW, WASHINGTON, DC 20036","author":[{"propositions":[],"lastnames":["Agrafiotis"],"firstnames":["D.K."],"suffixes":[]}],"date":"SEP-OCT 1997","date-added":"2009-04-27 17:44:55 -0400","date-modified":"2009-04-27 17:45:18 -0400","isi":"A1997XX69000004","isi-recid":"102203656","isi-ref-recids":"98194074 102203657 102203658 102203659 99322796 69279742 94883421 5343224 96052158 99053860 96941547 102203660 102203661 88733126 99926908 102203662 102203663 9098352 9098370 81645107 100644694 91173990 102203664 102203665 96932908 102203666 102203667 98194153 16830360 81670304 99053879 73658317 63322430","journal":"J.~Chem.~Inf.~Comput.~Sci.","keywords":"diversity; spe","number":"5","pages":"841--851","publisher":"AMER CHEMICAL SOC","timescited":"76","title":"Stochastic Algorithms for Maximizing Molecular Diversity","volume":"37","year":"1997","bdsk-file-1":"YnBsaXN0MDDUAQIDBAUIJidUJHRvcFgkb2JqZWN0c1gkdmVyc2lvblkkYXJjaGl2ZXLRBgdUcm9vdIABqAkKFRYXGyIjVSRudWxs0wsMDQ4RElpOUy5vYmplY3RzViRjbGFzc1dOUy5rZXlzog8QgASABoAHohMUgAKAA1lhbGlhc0RhdGFccmVsYXRpdmVQYXRo0hgMGRpXTlMuZGF0YU8RAW4AAAAAAW4AAgAAA212IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMU5bQNIKwAAABCNbQ1jaTk3MDAzMzcucGRmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAM6bNxhufxgAAAAAAAAAAAAIAAwAACSAAAAAAAAAAAAAAAAAAAAAIYXJ0aWNsZXMAEAAIAADFObNTAAAAEQAIAADGG9gGAAAAAQAQABCNbQAKTIAACkxpAAB8EwACADBtdiA6VXNlcnM6cmd1aGE6RG9jdW1lbnRzOmFydGljbGVzOmNpOTcwMDMzNy5wZGYADgAcAA0AYwBpADkANwAwADAAMwAzADcALgBwAGQAZgAPAAgAAwBtAHYAIAASACxVc2Vycy9yZ3VoYS9Eb2N1bWVudHMvYXJ0aWNsZXMvY2k5NzAwMzM3LnBkZgATAAEvAAAVAAIADP//AACABdIcHR4fWCRjbGFzc2VzWiRjbGFzc25hbWWjHyAhXU5TTXV0YWJsZURhdGFWTlNEYXRhWE5TT2JqZWN0XxAmLi4vLi4vRG9jdW1lbnRzL2FydGljbGVzL2NpOTcwMDMzNy5wZGbSHB0kJaIlIVxOU0RpY3Rpb25hcnkSAAGGoF8QD05TS2V5ZWRBcmNoaXZlcgAIABEAFgAfACgAMgA1ADoAPABFAEsAUgBdAGQAbABvAHEAcwB1AHgAegB8AIYAkwCYAKACEgIUAhkCIgItAjECPwJGAk8CeAJ9AoACjQKSAAAAAAAAAgEAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAqQ=","bdsk-url-1":"http://dx.doi.org/10.1021/ci9700337","bibtex":"@article{Agrafiotis:1997sd,\n\tAbstract = {A common problem in the emerging field of combinatorial drug design is the selection of an appropriate subset of compounds for chemical synthesis and biological evaluation. In this paper, we introduce a new family of selection algorithms that combine a stochastic search engine with a user-defined objective function that encodes any desirable selection criterion. The method is applied to the problem of maximizing molecular diversity, and the results are visualized using Sammon's nonlinear mapping algorithm. By separating the search method from the performance metric, the method can be easily extended to perform complex multiobjective selections in advanced decision-support systems.},\n\tAddress = {1155 16TH ST, NW, WASHINGTON, DC 20036},\n\tAuthor = {Agrafiotis, D.K.},\n\tDate = {SEP-OCT 1997},\n\tDate-Added = {2009-04-27 17:44:55 -0400},\n\tDate-Modified = {2009-04-27 17:45:18 -0400},\n\tIsi = {A1997XX69000004},\n\tIsi-Recid = {102203656},\n\tIsi-Ref-Recids = {98194074 102203657 102203658 102203659 99322796 69279742 94883421 5343224 96052158 99053860 96941547 102203660 102203661 88733126 99926908 102203662 102203663 9098352 9098370 81645107 100644694 91173990 102203664 102203665 96932908 102203666 102203667 98194153 16830360 81670304 99053879 73658317 63322430},\n\tJournal = {J.~Chem.~Inf.~Comput.~Sci.},\n\tKeywords = {diversity; spe},\n\tNumber = {5},\n\tPages = {841--851},\n\tPublisher = {AMER CHEMICAL SOC},\n\tTimescited = {76},\n\tTitle = {Stochastic Algorithms for Maximizing Molecular Diversity},\n\tVolume = {37},\n\tYear = {1997},\n\tBdsk-File-1 = {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},\n\tBdsk-Url-1 = {http://dx.doi.org/10.1021/ci9700337}}\n\n","author_short":["Agrafiotis, D."],"key":"Agrafiotis:1997sd","id":"Agrafiotis:1997sd","bibbaseid":"agrafiotis-stochasticalgorithmsformaximizingmoleculardiversity-1997","role":"author","urls":{},"keyword":["diversity; spe"],"downloads":0},"search_terms":["stochastic","algorithms","maximizing","molecular","diversity","agrafiotis"],"keywords":["diversity; spe"],"authorIDs":[],"dataSources":["c5japf9eAQRaeMS4h"]}