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Table 1 Performance of four LLL models using different similarity metrics on the test set using reference set I (Group I) versus the best model of the reference

From: Estimation of acute oral toxicity in rat using local lazy learning

Models “Set_3874” “Set_2896” “Set_2583” “Set_743”
   R2 MAE R2 MAE R2 MAE R2 MAE
LLR ECFP4 0.347 0.622 0.415 0.589 0.437 0.580 0.647 0.474
FCFP4 0.333 0.629 0.433 0.589 0.460 0.575 0.649 0.477
MACCS 0.317 0.640 0.386 0.608 0.407 0.599 0.644 0.506
DES 0.255 0.667 0.348 0.608 0.381 0.588 0.578 0.444
LLR_consensus 0.434 0.535 0.511 0.508 0.534 0.499 0.738 0.401
SA ECFP4 0.390 0.563 0.464 0.535 0.486 0.526 0.688 0.427
FCFP4 0.363 0.581 0.469 0.543 0.494 0.527 0.674 0.441
MACCS 0.379 0.573 0.452 0.546 0.467 0.542 0.679 0.452
DES 0.329 0.591 0.419 0.539 0.448 0.523 0.627 0.407
SA_consensus 0.450 0.528 0.527 0.493 0.544 0.490 0.746 0.394
SR ECFP4 0.406 0.555 0.483 0.524 0.508 0.514 0.719 0.408
FCFP4 0.376 0.575 0.485 0.536 0.513 0.519 0.701 0.426
MACCS 0.383 0.570 0.457 0.543 0.473 0.539 0.690 0.445
DES 0.329 0.590 0.419 0.539 0.448 0.523 0.627 0.407
SR_consensus 0.457 0.515 0.536 0.489 0.555 0.485 0.761 0.384
GP ECFP4 0.413 0.550 0.491 0.519 0.514 0.510 0.719 0.406
FCFP4 0.367 0.583 0.477 0.543 0.504 0.527 0.689 0.437
MACCS 0.360 0.586 0.443 0.556 0.461 0.551 0.692 0.451
DES 0.329 0.586 0.421 0.534 0.450 0.518 0.627 0.412
GP_consensus 0.460 0.512 0.545 0.483 0.565 0.477 0.771 0.371
Final_consensus 0.466 0.510 0.545 0.483 0.565 0.478 0.769 0.374
Reference Individuala n/ab n/ab 0.41 0.55 0.41 0.56 0.70 0.41
  Consensus n/a n/a 0.42 0.52 0.48 0.51 0.71 0.39
  1. aFor each coverage set, the best result among all individual models reported by Zhu et al. [7] was shown.
  2. bThe reference did not report the prediction results of all compounds in the test set.