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A Novel Integrated Framework and Improved Methodology of Computer-Aided Drug Design

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Table 1. Scaffold of thirty-six compounds* used for training the WS model. Compound R 1 R 2 R 3 R 4 1 H Cl CH 2 (4-F-Ph) O 2 H Br CH 2 (4-F-Ph) O 3 H Me CH 2 (4-F-Ph) O 4 Cl Cl CH 2 (4-F-Ph) O 5 Br Br CH 2 (4-F-Ph) O 6 Me Me CH 2 (4-F-Ph) O 7 H Cl C
Table 2. Top 20 TCM ligands obtained from virtual screening. Ligands are ranked by DockScore
Table 3 Applicability domain of test set descriptors for SVM and MLR models (APD = 225.88) Compounds Domain D05 14.34 D30 27.83 E06 12.65 C04 32.37 C11 37.74 C13 14.22 C25 32.86 B24 42.84 pyrrolotriazine-17 26.74 pyrrolotriazine-19 13.63 pyrrolotriazine-34
Table 4. Results of the top 16 TCM candidates based on the voting system. Prediction values ranking in the top 20% of each model was assigned a voting score of 1; otherwise 0.
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