Skip to main content

Table 3 Summary of PHASE 3D-QSAR statistical results of the top four hypotheses, best model is shown in italic font

From: In silico screening for identification of novel β-1,3-glucan synthase inhibitors using pharmacophore and 3D-QSAR methodologies

Hypothesisa

SDb

R-squaredc

Fd

Pe

Stabilityf

RMSEg

Q-squaredh

Pearson-Ri

\(R_{pred}^{2}\) j

AAARR.594

0.1368

0. 9542

135.30

5.277e 017

0.4923

0.1953

0.8268

0.9103

0.711

AAAAR.3017

0.1458

0.9480

118.5

2.707e−160

0.2039

0.2342

0.7647

0.8112

0.678

AAAHR.2612

0.1455

0.9482

118.9

2.597e−16

0.2287

0.2517

0.6808

0.8023

0.634

AAAAH.7206

0.1365

0. 9530

131.8

7.3e−17

0.1528

0.2532

0.7627

0.8233

0.679

  1. aHypotheses used in the analyses
  2. b(SD) the standard deviation of regression
  3. c(R 2) coefficient of determination
  4. d(F) the ratio of the model variance to the observed activity variance
  5. e(P) significance level of F when treated as a ratio of Chi squared distributions
  6. f(Stability) stability of the model predictions to changes in the training set composition
  7. g(RMSE) the RMS error in the test set predictions
  8. h(Q 2) directly analogous to R 2 but based on the test set predictions
  9. i(Pearson-R) value for the correlation between the predicted and observed activity for the test set
  10. j(\(R_{pred}^{2}\)) Predictive R 2, Standard deviation of error prediction