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Table 1 Hit list 17 compounds selected by Surflex-Dock docking analysis

From: Identification of a novel S6K1 inhibitor, rosmarinic acid methyl ester, for treating cisplatin-resistant cervical cancer

Selected 17 compounds (Total Score > 8 and C score > 3)
Surflex-Dock Docking Results Lipinski’s Properties
Name Total Score Crash Polar D score PMF score G score Chem score C score H-bond Acceptor H-bond Donor Molecular weight cLogP
AMC8 8.3455 −2.1334 3.1423 − 150.1913 − 13.5711 −92.1301 − 23.2483 4 6 3 343.3737 2.2664
BBE4 8.0406 −1.684 5.2925 −118.3739 −9.5793 −205.3034 −22.8193 4 4 3 285.3377 1.782
JC24 8.6122 −2.588 4.8921 −142.4306 −49.9801 −227.2735 − 22.9057 4 8 4 390.3839 0.7192
JSYB21 9.122 −3.9792 4.8938 − 196.7893 9.5743 − 279.8751 −15.2224 4 13 6 478.4444 −2.0499
JSYB4 (RA) 8.4245 −2.2637 7.6215 −127.2991 −17.5161 − 184.1398 −20.575 4 8 5 360.3148 1.0996
KR_BK_10 8.0976 −0.9089 3.8661 −127.2817 −26.3626 − 220.0721 − 21.0439 5 7 4 378.4162 0.7522
KR_BK_16 8.4383 −0.6405 3.648 −123.7665 −14.3909 − 188.1732 −20.8374 5 6 3 360.401 1.6347
KR_BM_41 8.1458 −0.6331 5.9054 − 113.8569 −42.814 −115.0421 −23.1057 4 7 5 302.2357 1.5037
KR_CT_11 8.1698 −2.3809 1.0128 −148.0841 14.7862 − 253.8318 −18.5355 5 8 0 469.5268 3.0063
KR_HV_6 9.3254 −3.3264 4.8485 −153.1333 21.5821 −286.7884 −14.5041 4 10 6 416.4196 −1.1732
KR_HV_8 8.5056 −2.7215 4.3782 −155.9434 20.9705 − 231.0792 −15.0293 4 10 6 422.4673 −0.0712
KR_HV_9 9.3382 −2.5547 4.3424 − 152.7992 1.4948 − 265.2069 −12.6789 5 10 6 415.4117 −1.2102
KR_TR_6 8.3868 −1.8635 5.3265 −133.4614 −16.3225 −214.3578 −26.3579 5 5 3 313.3478 2.4172
SKB54 8.1219 −4.7382 6.1257 −206.3804 −25.3407 − 297.2112 −12.7596 5 12 8 448.4184 −2.2472
SRE10 (RAME) 8.9192 −1.7056 5.7246 − 138.018 −15.4552 −206.3927 −20.5586 4 8 4 374.3414 1.3942
TBDE6 8.0693 −1.0091 7.043 −112.1842 −36.4047 −40.4333 −26.3986 4 7 5 302.2357 1.5037
WBCC44 8.9582 −3.684 3.125 −178.3426 19.0338 − 289.5232 − 21.5875 4 11 4 466.4352 0.3119