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1
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0030191311
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Stigmata: An algorithm to determine structural commonalities in diverse datasets
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Measuring molecular diversity: Evaluation of alternative subsets selected from reagent building block libraries for combinatorial chemistry
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Software and documentation available from: Daylight Chemical Information, Inc., 18500 Von Karman #450, Irvine, CA. E-mail: info@daylight.com
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5
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A method for visualizing recurrent topological substructures in sets of active molecules
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Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
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Brown, R.D., and Martin, Y.C. Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection. J. Chem. Inf. Comput. Sci. 1996, 36, 572-584
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Downs, G.M.1
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Molecular diversity and representativity in chemical databases
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An automated approach for clustering an ensemble of NMR-derived protein structures into conformationally-related subfamilies
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85031585760
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note
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Software and documentation available from: Barnard Chemical Information, Ltd., 46 Uppergate Road, Sheffield S6 6BX, UK. E-mail: barnard@bcil.demon.co.uk
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14
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0004110133
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O'Reilly, Sebastopol, California
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Schwartz, R.L., and Christiansen, T. Learning Perl, 2nd Ed. O'Reilly, Sebastopol, California, 1997
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Information about SMILES is available on Daylight's Web server
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Information about SMILES is available on Daylight's Web server, www.daylight.com
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17
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85031587868
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note
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Software and documentation available from: Molecular Design, Ltd., 14600 Catalina St., San Leandro, California 94577
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18
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85031586056
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The data set may be downloaded
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The data set may be downloaded from http://epnws1. ncifcrf.gov:2345/dis3d/aids-screen/aidspub.html
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19
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0000462999
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A comparison of 2D fingerprint types and hierarchy selection methods for structural grouping using Ward's Clustering
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in press
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Wild, D.J. and Blankley, C.J. A comparison of 2D fingerprint types and hierarchy selection methods for structural grouping using Ward's Clustering. J. Chem. Inf. Comput. Sci. 2000, 40, (in press)
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