The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix

Table 3 The number of representative conformer ensembles from four algorithms using lower triangle matrix

Entry	# of conf.	RCKmeans	RCDTC	RCPCA	RCPCA_RBF	Entry	# of conf.	RCKmeans	RCDTC	RCPCA	RCPCA_RBF
1	61	8	6	8	3	25	207	5	10	23	8
2	61	2	3	8	4	26	62	6	5	12	3
3	100	3	6	13	5	27	85	3	7	18	7
4	172	2	8	35	20	28	156	3	9	22	5
5	66	2	5	10	7	29	41	5	4	4	3
6	126	6	6	25	15	30	146	6	7	21	9
7	101	5	7	11	5	31	162	3	8	29	9
8	157	2	4	15	8	32	186	7	8	11	4
9	309	3	10	49	23	33	12	2	3	4	3
10	171	2	9	37	17	34	19	2	4	5	3
11	150	2	8	20	8	35	13	6	3	4	3
12	132	3	6	9	4	36	64	5	7	14	6
13	469	2	12	22	6	37	14	2	3	4	4
14	24	2	4	5	5	38	88	3	6	19	7
15	26	2	5	7	5	39	12	5	2	4	3
16	82	9	6	13	4	40	141	2	7	26	8
17	45	4	6	10	6	41	36	7	2	7	5
18	51	2	2	7	4	42	48	3	4	5	2
19	12	2	4	2	3	43	48	7	5	10	5
20	500	4	14	66	13	44	49	2	6	10	7
21	238	1	10	11	13	45	16	4	3	4	3
22	56	2	7	13	6	46	79	3	6	14	9
23	67	4	6	17	8	47	203	2	7	18	10
24	80	2	7	11	6	Average	108	4	6	15	7

ISSN: 1758-2946