Table 1.
Structural clusters and SARS-CoV-2 activity class counts within the ten structural clusters.
| Clusters 1 | # 2 (A class) 3 | Average MW 4 | Average ALogP 5 | |||
|---|---|---|---|---|---|---|
| Tr Set | Te Set | Tr Set | Te Set | Tr Set | Te Set | |
I—Indole derivative
|
410 (41) | 186 (17) | 377.71 | 389.00 | 2.79 | 3.10 |
II—Benzoate derivative
|
333 (35) | 149 (14) | 404.26 | 412.74 | 3.59 | 3.24 |
III—γ-Lactone derivative
|
294 (10) | 112 (7) | 296.10 | 302.50 | 3.05 | 3.14 |
IV—Benzimidazole derivative
|
516 (57) | 224 (32) | 404.77 | 408.17 | 2.86 | 3.10 |
V—α-Amino acid ester derivative
|
270 (23) | 110 (8) | 464.60 | 445.25 | 2.83 | 2.76 |
VI—Quinoline derivative
|
258 (28) | 132 (9) | 400.27 | 412.95 | 2.92 | 2.63 |
VII—Piperidine derivative
|
279 (13) | 131 (13) | 383.15 | 355.98 | 3.07 | 2.81 |
VIII—Acyclic derivative
|
588 (31) | 254 (20) | 329.16 | 336.52 | 1.89 | 1.63 |
IX—Oxazole derivative
|
285 (29) | 136 (13) | 422.11 | 397.43 | 3.62 | 3.75 |
X—Piperidine derivative
|
266 (35) | 98 (12) | 395.85 | 389.66 | 3.68 | 3.61 |
1 Cluster code and chemical structure of the cluster centroid. 2 Number of molecules in the training (Tr) and the test (Te) sets. 3 Number of molecules belonging to the class A in the training (Tr) and the test (Te) sets.4 Molecular weight (MW) within the cluster for the training and test sets. 5 Octanol-water partition coefficient prediction within the cluster for the training and test sets.