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Table 1 Statistical parameters based on the distribution maps of nine calculated physicochemical descriptors for five databases (DB): WDI, NPD, NCI, MLSMR, and KBD.

From: A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space

DB Total Outliers Avg SD Outliers Avg SD Outliers Avg SD
   Weight HBA Rings
WDI 61368 1145 379 138 2469 3.6 2.7 656 3.1 1.7
NPD 103668 198 375 86 1264 3.2 1.6 0 3.6 1.3
NCI 264554 38 305 91 2161 2.8 1.9 34368 2.5 1.4
MLSMR 343605 2544 362 78 1843 3.4 1.5 131 3.0 1.0
KBD 22615 250 411 96 140 3.7 1.6 32 4.0 1.2
   TPSA HBD nN
WDI 61368 2305 89 54 2511 1.7 1.8 747 1.9 1.9
NPD 103668 1299 78 34 683 1.1 1.1 1020 2.1 1.6
NCI 264554 5190 72 42 2751 1.1 1.3 4987 2.0 1.8
MLSMR 343605 4450 77 28 330 1.0 0.9 1292 2.9 1.4
KBD 22615 688 89 33 64 1.9 1.3 221 4.3 1.8
   SlogP RB nO
WDI 61368 1940 2.2 2.7 2244 5.9 4.3 1488 4.2 3.2
NPD 103668 1387 2.6 2.0 836 5.3 3.0 603 3.8 1.9
NCI 264554 4903 2.0 2.3 6340 4.6 3.2 4908 3.0 2.1
MLSMR 343605 6776 2.8 1.4 1100 6.1 2.6 2438 3.0 1.7
KBD 22615 487 3.4 1.8 465 6.1 3.3 683 2.4 1.9
  1. Also included is the number of compounds (Total), outliers, average (Avg), and standard deviation (SD).