Cambridge MedChem Consulting

Tackling Malaria

Cluster Analysis

As might be expected the cluster analysis shows that many of the compounds are singletons with no similar analogues in the data-set, the histogram below shows the distribution of cluster sizes using the Maccs fingerprints, around 8,500 compounds are singletons. The results using MCS and 3PP clustering show a similar profile but of course the members of the clusters are very different.



Many compounds are singletons but there are a number of fairly significant clusters

Maccs Clusters
Cluster Number Cluster Size
9407 53
1024 51
4405 41
1561 39
60 34
1495 33
4107 25
8641 24
4083 23
2801 21
991 20
1127 20
4882 17
5681 17
9426 16
750 15
944 15
1123 15
1183 15
1395 15
2967 15
6660 14
1212 13
2065 13
5672 13
1131 12
2218 12
2390 12
5798 12
7257 12
7476 12
9448 12
8139 11
930 10
951 10
1093 10
1130 10
3190 10
4097 10
8112 10
8253 10
MCS Clusters
Cluster Number Cluster Size
16 1,874.00
12 1,435.00
34 1,041.00
105 652
19 631
10 595
9 576
97 518
67 435
36 411
35 327
89 317
2 304
7 284
112 258
51 256
109 249
103 215
107 214
39 206
114 178
37 153
91 106
8 103
106 103
26 98
111 94
104 84
14 83
110 73
1 72
11 69
29 67
53 66
144 64
32 62
123 62
65 61
119 60
50 56
3PP Clusters
Cluster Number Cluster Size
3019 64
1028 58
187 45
3600 44
4834 41
4194 40
433 34
2846 34
1277 33
1851 32
7370 32
4907 30
509 28
2586 28
6456 27
855 26
3021 26
6709 26
57 25
7583 25
4859 24
6532 24
1171 23
1565 23
1934 23
1937 23
6666 23
7398 23
949 22
6272 22
3539 21
3672 21
1015 20
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First Page

Cluster Analysis

Using the Filemaker Pro Database