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) | − | − | − | − | − | − | − | − |