Data structure comparison using box counting analysis

被引:10
作者
Tominaga, Y [1 ]
机构
[1] Dainippon Pharmaceut Co Ltd, Discovery Res Labs 1, Dept Chem 1, Suita, Osaka 564, Japan
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1998年 / 38卷 / 05期
关键词
D O I
10.1021/ci9802070
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Box counting analysis was performed to visualize complex data structures of datasets. Two datasets were used as original datasets. One included 8000 samples and the other included 53 064 samples. Nine different selection methods were used to select subsets. The selection methods were as follows: maximum dissimilarity method, maximum similarity method, group averaging hierarchical clustering method, reciprocal nearest neighbor Ward hierarchical clustering method, k-mean nonhierarchical clustering methods with two types of seed points, Genetic algorithms (GAs), Kohonen networks, and cell-based method. The data structures of selected subsets were compared to that of the original dataset by using box counting analysis.
引用
收藏
页码:867 / 875
页数:9
相关论文
共 31 条
[1]   Stochastic algorithms for maximizing molecular diversity [J].
Agrafiotis, DK .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (05) :841-851
[2]  
[Anonymous], 1988, SELF ORG ASS MEMORY
[3]   SELF-ORGANIZING MAPS AND MOLECULAR SIMILARITY [J].
BARLOW, TW .
JOURNAL OF MOLECULAR GRAPHICS, 1995, 13 (01) :24-27
[4]   Use of structure Activity data to compare structure-based clustering methods and descriptors for use in compound selection [J].
Brown, RD ;
Martin, YC .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (03) :572-584
[5]   Designing combinatorial library mixtures using a genetic algorithm [J].
Brown, RD ;
Martin, YC .
JOURNAL OF MEDICINAL CHEMISTRY, 1997, 40 (15) :2304-2313
[6]   Bioisosterism as a molecular diversity descriptor: Steric fields of single ''topomeric'' conformers [J].
Cramer, RD ;
Clark, RD ;
Patterson, DE ;
Ferguson, AM .
JOURNAL OF MEDICINAL CHEMISTRY, 1996, 39 (16) :3060-3069
[7]   SIMILARITY SEARCHING AND CLUSTERING OF CHEMICAL-STRUCTURE DATABASES USING MOLECULAR PROPERTY DATA [J].
DOWNS, GM ;
WILLETT, P ;
FISANICK, W .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1994, 34 (05) :1094-1102
[8]  
Dunbar JB, 1997, PERSPECT DRUG DISCOV, V7-8, P51
[9]  
DUNBAR JB, 1997, PERSPECTIVES DRUG DI, V7, P65
[10]  
Hartigan J. A., 1975, CLUSTERING ALGORITHM