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Table 4 Score energy of the tested compounds 5ap and 6ap

From: Design, synthesis, and biological evaluation of novel N4-substituted sulfonamides: acetamides derivatives as dihydrofolate reductase (DHFR) inhibitors

Comp. no. Score E_conf E_place E_score1 E_score2 E_refine
5a − 5.0541 26.6140 − 31.9343 − 6.5932 − 5.0541 − 24.1143
5b − 5.3652 15.3242 − 38.0154 − 6.0735 − 5.3652 − 26.8906
5c − 5.7501 17.6782 − 22.8678 − 6.5044 − 5.7501 − 30.5432
5d − 5.6540 24.5859 − 31.2672 − 6.5266 − 5.6540 − 27.5442
5e − 5.3288 23.5121 − 39.4718 − 6.5074 − 5.3288 − 27.0244
5f − 5.6103 33.4059 − 20.9497 − 6.4211 − 5.6103 − 29.1261
5g − 5.1856 − 42.3167 − 22.2309 − 6.4648 − 5.1856 − 24.4937
5h − 5.0568 49.2723 − 4.9075 − 5.7500 − 5.0568 − 23.4996
5i − 5.2712 59.3063 − 22.4680 − 5.4465 − 5.2712 − 24.9909
5j − 5.5618 48.5778 − 27.9431 − 6.3215 − 5.5618 − 28.8293
5k − 5.1599 55.1210 − 25.0222 − 6.7661 − 5.1599 − 25.1400
5l − 5.4680 52.7716 − 29.2492 − 6.7614 − 5.4680 − 27.0499
5m − 5.4962 54.0440 − 28.8482 − 5.9473 − 5.4962 − 27.2928
5n − 5.3468 71.7895 − 10.6748 − 5.9170 − 5.3468 − 25.8020
5o − 5.4772 − 8.5979 − 36.7758 − 6.7380 − 5.4772 − 29.3019
5p − 5.8154 93.6886 − 29.1507 − 6.7008 − 5.8154 − 27.9044
6a − 5.3059 28.9177 − 33.5175 − 6.5957 − 5.3059 − 25.2110
6b − 5.5940 26.3542 − 40.3486 − 7.4533 − 5.5940 − 27.7459
6c − 5.6364 21.9008 − 5.0259 − 6.0110 − 5.6364 − 26.9364
6d − 5.3646 22.8002 − 5.5670 − 6.3649 − 5.3646 − 27.1061
6e − 5.3159 23.2172 − 28.6743 − 6.2439 − 5.3159 − 26.9349
6f − 5.6478 35.7362 − 29.6484 − 6.7947 − 5.6478 − 28.8622
6g − 5.1935 − 37.9832 − 17.5087 − 4.9311 − 5.1935 − 26.2035
6h − 5.1168 54.5965 − 35.3328 − 7.2622 − 5.1168 − 24.2974
6i − 5.3603 64.5399 − 47.4900 − 6.8921 − 5.3603 − 26.9684
6j − 5.1249 55.1297 − 29.5479 − 6.4586 − 5.1249 − 25.9026
6k − 5.5741 58.0647 − 33.7004 − 6.4011 − 5.5741 − 29.5841
6l − 5.5626 61.7654 − 25.5315 − 6.9615 − 5.5626 − 30.0500
6m − 5.5923 61.2420 − 21.5826 − 6.5719 − 5.5923 − 29.0718
6n − 5.9759 67.6646 − 8.4886 − 6.9574 − 5.9759 − 32.6043
6o − 4.8847 − 4.0898 − 9.1947 − 5.7962 − 4.8847 − 21.8406
6p − 5.5982 96.4896 − 35.1380 − 7.6471 − 5.5982 − 28.5998
  1. Score lower scores shows more poses that are favorable. The unit is kcal mol−1; E-conf indicate the energy of the conformer; E-place score from the placement stage; E-score 1 score from the first rescoring stage; E-score 2 score from the second rescoring stage; E-refine score from the refinement stage