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Table 3 Average recovery rates

From: Statistical-based database fingerprint: chemical space dependent representation of compound databases

Dataset MACCS keys (166-bit) ECFP4 (2048-bit)
1-NN DFP SB-DFP 1-NN DFP SB-DFP
BRD2 43.7 (5.0) 29.9 (13.7) 13.8 (12.8) 75.4 (5.2) 28.4 (24.2) 68.0 (7.1)
BRD3 43.5 (4.8) 32.0 (12.3) 10.6 (11.3) 74.4 (5.7) 31.9 (23.8) 68.7 (7.1)
BRD4 30.0 (5.4) 7.6 (7.7) 4.5 (4.3) 54.1 (6.2) 2.7 (4.7) 52.6 (8.1)
CREBBP 52.7 (4.7) 45.5 (7.8) 16.5 (16.2) 79.0 (5.4) 55.6 (25.0) 73.7 (4.2)
DNMT1 9.9 (5.2) 0.5 (1.5) 3.8 (3.9) 12.9 (5.7) 0.0 (0.0) 17.7 (7.1)
EHMT2 66.3 (7.1) 40.9 (12.6) 28.1 (17.8) 80.1 (8.0) 40.2 (23.5) 78.4 (8.3)
EP300 34.6 (7.5) 5.5 (5.8) 1.4 (2.7) 50.2 (7.7) 0.7 (2.8) 37.0 (10.8)
HDAC10 37.1 (8.6) 34.2 (15.1) 52.2 (11.1) 36.5 (8.0) 15.4 (12.3) 51.1 (9.5)
HDAC11 34.7 (8.3) 22.5 (12.4) 43.7 (12.1) 39.6 (8.8) 6.6 (6.4) 49.3 (11.3)
HDAC1 18.2 (6.1) 15.8 (13.5) 53.7 (6.3) 30.9 (6.7) 6.3 (5.1) 51.1 (9.0)
HDAC2 20.9 (7.0) 20.1 (16.1) 54.8 (6.9) 31.3 (6.5) 9.1 (6.0) 44.7 (10.6)
HDAC3 27.5 (8.7) 27.3 (13.1) 60.2 (8.1) 32.0 (6.2) 10.4 (6.6) 45.4 (9.6)
HDAC4 19.2 (4.7) 9.1 (7.3) 29.6 (11.0) 44.9 (6.2) 7.9 (11.2) 45.8 (7.0)
HDAC5 20.7 (9.6) 30.2 (12.1) 67.6 (4.4) 23.1 (6.4) 10.0 (4.3) 32.0 (12.1)
HDAC6 22.8 (6.7) 32.0 (15.1) 64.5 (4.3) 25.7 (5.8) 9.3 (9.1) 44.6 (9.0)
HDAC7 25.6 (8.4) 36.6 (11.7) 77.6 (4.5) 28.4 (6.7) 11.0 (4.9) 38.6 (10.4)
HDAC8 27.4 (7.0) 33.9 (11.9) 71.5 (9.5) 29.6 (6.9) 9.5 (3.9) 46.2 (9.8)
HDAC9 25.4 (9.0) 34.9 (11.9) 73.9 (9.7) 27.7 (7.5) 9.6 (8.7) 38.4 (13.0)
KAT2B 55.3 (12.7) 41.0 (8.7) 37.6 (13.5) 61.8 (10.8) 35.3 (14.1) 60.4 (9.4)
KDM1A 24.6 (5.1) 13.3 (8.0) 6.8 (5.6) 53.3 (8.4) 18.3 (15.1) 58.4 (10.0)
KDM4C 12.2 (5.1) 0.4 (1.0) 11.5 (8.7) 18.9 (6.4) 0.1 (0.3) 17.1 (5.8)
L3MBTL1 62.2 (8.5) 68.8 (4.6) 66.0 (11.1) 91.1 (4.6) 94.5 (1.8) 95.5 (2.3)
L3MBTL3 59.5 (8.5) 49.7 (4.2) 37.4 (11.2) 82.8 (6.6) 71.1 (4.5) 81.1 (6.8)
MAP3K7 41.2 (6.0) 19.8 (14.3) 2.2 (3.1) 56.6 (5.2) 31.1 (23.8) 58.0 (4.0)
MGEA5 58.5 (25.6) 84.8 (4.9) 84.6 (1.7) 86.3 (3.5) 86.4 (2.0) 87.6 (2.2)
NCOA1 2.7 (2.1) 0.0 (0.2) 5.7 (5.1) 5.5 (3.3) 0.1 (0.3) 5.5 (3.4)
NCOA3 1.1 (0.9) 0.1 (0.2) 4.9 (4.5) 2.6 (1.4) 0.1 (0.3) 4.1 (2.5)
PRMT1 48.8 (8.7) 2.8 (5.7) 2.7 (4.3) 52.8 (10.5) 1.0 (3.8) 55.3 (12.1)
Average 33.1 (19.6) 26.4 (22.8) 35.3 (29.1) 46.0 (25.9) 21.5 (28.4) 50.2 (23.8)
  1. The best performing methods for each dataset are shown in bold. If there were no significative difference between two or more methods, all of them are marked. Standard deviations are shown in parentheses