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Table 7 The cumulative count of biological assays whose non-inactive–non-inactive (NN) pairs have the average 3-D similarity score smaller than a given threshold

From: Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis

  ST-optimized CT-optimized
  ST CT ComboT ST CT ComboT
Single conformer per compound
μ + σ 1339 (87.6) 1255 (82.1) 1289 (84.4) 1336 (87.4) 1309 (85.7) 1273 (83.3)
μ + 2σ 1490 (97.5) 1384 (90.6) 1425 (93.3) 1474 (96.5) 1410 (92.3) 1414 (92.5)
μ + 3σ 1517 (99.3) 1431 (93.7) 1460 (95.5) 1508 (98.7) 1440 (94.2) 1460 (95.5)
μ + 4σ 1528 (100.0) 1450 (94.9) 1494 (97.8) 1524 (99.7) 1463 (95.7) 1484 (97.1)
μ + 5σ 1468 (96.1) 1506 (98.6) 1528 (100.0) 1482 (97.0) 1503 (98.4)
μ + 6σ 1481 (96.9) 1514 (99.1) 1494 (97.8) 1511 (98.9)
μ + 7σ 1488 (97.4) 1517 (99.3) 1506 (98.6) 1516 (99.2)
μ + 8σ 1506 (98.6) 1528 (100.0) 1510 (98.8) 1528 (100.0)
μ + 9σ 1509 (98.8) 1516 (99.2)
μ + 10σ 1513 (99.0) 1519 (99.4)
μ + 11σ 1515 (99.1) 1526 (99.9)
μ + 12σ 1518 (99.3) 1528 (100.0)
μ + 13σ 1518 (99.3)
μ + 14σ 1527 (99.9)
μ + 15σ 1528 (100.0)
Ten conformers per compound
μ + σ 1389 (90.9) 1281 (83.8) 1275 (83.4) 1349 (88.3) 1332 (87.2) 1280 (83.8)
μ + 2σ 1500 (98.2) 1375 (90.0) 1407 (92.1) 1473 (96.4) 1400 (91.6) 1409 (92.2)
μ + 3σ 1527 (99.9) 1415 (92.6) 1447 (94.7) 1514 (99.1) 1436 (94.0) 1445 (94.6)
μ + 4σ 1528 (100.0) 1438 (94.1) 1469 (96.1) 1528 (100.0) 1462 (95.7) 1470 (96.2)
μ + 5σ 1462 (95.7) 1490 (97.5) 1480 (96.9) 1493 (97.7)
μ + 6σ 1474 (96.5) 1503 (98.4) 1488 (97.4) 1510 (98.8)
μ + 7σ 1486 (97.3) 1519 (99.4) 1499 (98.1) 1521 (99.5)
μ + 8σ 1492 (97.6) 1527 (99.9) 1518 (99.3) 1528 (100.0)
μ + 9σ 1501 (98.2) 1528 (100.0) 1521 (99.5)
μ + 10σ 1515 (99.1) 1528 (100.0)
μ + 11σ 1521 (99.5)
μ + 12σ 1521 (99.5)
μ + 13σ 1528 (100.0)
  1. Symbols μ and σ represent the average and standard deviation of the respective 3-D similarity scores between randomly selected compounds (from Table 3). Numbers in parentheses are the percent cumulative counts of biological assays. The single- and ten-conformer-per-compound values correspond to search scenarios “A” and “E”, respectively.