{"_id":"d3DoFDjLMSjXaDpjw","bibbaseid":"mount-ruppert-welch-jain-icepickaflexiblesurfacebasedsystemformoleculardiversity-1999","downloads":0,"creationDate":"2016-02-18T13:03:30.375Z","title":"IcePick: A Flexible Surface-Based System for Molecular Diversity","author_short":["Mount, J.","Ruppert, J.","Welch, W.","Jain, A."],"year":1999,"bibtype":"article","biburl":"https://dl.dropboxusercontent.com/u/26998770/main.bib","bibdata":{"bibtype":"article","type":"article","abstract":"IcePick is a system for computationally selecting diverse sets of molecules. It computes the dissimilarity of the surface-accessible features of two molecules, taking into account conformational flexibility. Then, the intrinsic diversity of an entire set of molecules is calculated from a spanning tree over the pairwise dissimilarities. IcePick's dissimilarity measure is compared against traditional 2D topological approaches, and the spanning tree diversity measure is compared against commonly used variance techniques. The method has proven easy to implement and is fast enough to be used in selection of reactants for numerous production-sized combinatorial libraries.","address":"1155 16TH ST, NW, WASHINGTON, DC 20036 USA","author":[{"propositions":[],"lastnames":["Mount"],"firstnames":["J."],"suffixes":[]},{"propositions":[],"lastnames":["Ruppert"],"firstnames":["J."],"suffixes":[]},{"propositions":[],"lastnames":["Welch"],"firstnames":["W."],"suffixes":[]},{"propositions":[],"lastnames":["Jain"],"firstnames":["A.N."],"suffixes":[]}],"date":"JAN 14 1999","date-added":"2009-04-27 17:33:40 -0400","date-modified":"2009-04-27 17:35:46 -0400","isi":"000078198300005","isi-recid":"108583310","isi-ref-recids":"108583311 102203656 48953517 84145416 75158884 97102258 55776010 108583312 106944042 96941547 99987867 39127335 97600736 94663697 89832545 98321037 91062472 96941656 90483538 3847979 108583313 81700248 108583314 851180 108583315 108583316 62540310 94282914 96932908 99764348 90638615 10487893 32734312 93586442 99053879 108583317 108583318 96650520 94962922 88289568","journal":"J.~Med.~Chem.","keywords":"diversity; surface; conformation","number":"1","pages":"60--66","publisher":"AMER CHEMICAL SOC","timescited":"33","title":"IcePick: A Flexible Surface-Based System for Molecular Diversity","volume":"42","year":"1999","bdsk-file-1":"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","bdsk-url-1":"http://dx.doi.org/10.1021/jm970775r","bibtex":"@article{Mount:1999ls,\n\tAbstract = {IcePick is a system for computationally selecting diverse sets of molecules. It computes the dissimilarity of the surface-accessible features of two molecules, taking into account conformational flexibility. Then, the intrinsic diversity of an entire set of molecules is calculated from a spanning tree over the pairwise dissimilarities. IcePick's dissimilarity measure is compared against traditional 2D topological approaches, and the spanning tree diversity measure is compared against commonly used variance techniques. The method has proven easy to implement and is fast enough to be used in selection of reactants for numerous production-sized combinatorial libraries.},\n\tAddress = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},\n\tAuthor = {Mount, J. and Ruppert, J. and Welch, W. and Jain, A.N.},\n\tDate = {JAN 14 1999},\n\tDate-Added = {2009-04-27 17:33:40 -0400},\n\tDate-Modified = {2009-04-27 17:35:46 -0400},\n\tIsi = {000078198300005},\n\tIsi-Recid = {108583310},\n\tIsi-Ref-Recids = {108583311 102203656 48953517 84145416 75158884 97102258 55776010 108583312 106944042 96941547 99987867 39127335 97600736 94663697 89832545 98321037 91062472 96941656 90483538 3847979 108583313 81700248 108583314 851180 108583315 108583316 62540310 94282914 96932908 99764348 90638615 10487893 32734312 93586442 99053879 108583317 108583318 96650520 94962922 88289568},\n\tJournal = {J.~Med.~Chem.},\n\tKeywords = {diversity; surface; conformation},\n\tNumber = {1},\n\tPages = {60--66},\n\tPublisher = {AMER CHEMICAL SOC},\n\tTimescited = {33},\n\tTitle = {{IcePick}: A Flexible Surface-Based System for Molecular Diversity},\n\tVolume = {42},\n\tYear = {1999},\n\tBdsk-File-1 = {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},\n\tBdsk-Url-1 = {http://dx.doi.org/10.1021/jm970775r}}\n\n","author_short":["Mount, J.","Ruppert, J.","Welch, W.","Jain, A."],"key":"Mount:1999ls","id":"Mount:1999ls","bibbaseid":"mount-ruppert-welch-jain-icepickaflexiblesurfacebasedsystemformoleculardiversity-1999","role":"author","urls":{},"keyword":["diversity; surface; conformation"],"downloads":0},"search_terms":["icepick","flexible","surface","based","system","molecular","diversity","mount","ruppert","welch","jain"],"keywords":["diversity; surface; conformation"],"authorIDs":[],"dataSources":["c5japf9eAQRaeMS4h"]}