Skip to main content

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.