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results_11bhsd_chembl_raw.tex
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results_11bhsd_chembl_raw.tex
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\begin{tabular}{llllllllllll}
& Number of clusters & Entropies & Internal diversity & Actives recovered at distance <0.1 & Actives recovered & Valid SAS & Valid QED & Valid cycle sizes & Valid MW & Valid het-het bonds & Unpaired electrons \\
smiles validity ecfp4 & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.4 (0.49) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{CDECE7}} \color[HTML]{000000} 0.24 (0.05) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 40.0 (49.0) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 40.0 (49.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.78 (8.8) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.31 (5.58) & {\cellcolor[HTML]{D9F1F0}} \color[HTML]{000000} 18.6 (36.8) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.3 (0.4) & {\cellcolor[HTML]{47B17E}} \color[HTML]{F1F1F1} 60.3 (48.6) & {\cellcolor[HTML]{4BB382}} \color[HTML]{F1F1F1} 59.1 (41.3) \\
maxsim ecfp4 & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.8 (0.4) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.01 (0.0) & {\cellcolor[HTML]{D7F0EE}} \color[HTML]{000000} 0.2 (0.04) & {\cellcolor[HTML]{157F3B}} \color[HTML]{F1F1F1} 80.0 (40.0) & {\cellcolor[HTML]{157F3B}} \color[HTML]{F1F1F1} 80.0 (40.0) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.88 (13.56) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.62 (7.88) & {\cellcolor[HTML]{E3F4F8}} \color[HTML]{000000} 13.6 (26.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.6 (0.3) & {\cellcolor[HTML]{D4EFEC}} \color[HTML]{000000} 20.8 (39.6) & {\cellcolor[HTML]{39A569}} \color[HTML]{F1F1F1} 65.9 (42.7) \\
maxsim ecfp6 & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.8 (0.4) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.01 (0.0) & {\cellcolor[HTML]{D8F0EF}} \color[HTML]{000000} 0.19 (0.05) & {\cellcolor[HTML]{157F3B}} \color[HTML]{F1F1F1} 80.0 (40.0) & {\cellcolor[HTML]{157F3B}} \color[HTML]{F1F1F1} 80.0 (40.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.62 (7.88) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.62 (7.88) & {\cellcolor[HTML]{B7E4DA}} \color[HTML]{000000} 30.2 (37.6) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.6 (0.3) & {\cellcolor[HTML]{D5EFED}} \color[HTML]{000000} 20.6 (39.7) & {\cellcolor[HTML]{77C9B0}} \color[HTML]{000000} 45.9 (44.7) \\
maxsim ap & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 1.6 (0.49) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.01 (0.0) & {\cellcolor[HTML]{D3EEEB}} \color[HTML]{000000} 0.22 (0.03) & {\cellcolor[HTML]{48B27F}} \color[HTML]{F1F1F1} 60.0 (49.0) & {\cellcolor[HTML]{48B27F}} \color[HTML]{F1F1F1} 60.0 (49.0) & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 3.12 (17.4) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.47 (6.83) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 40.2 (48.9) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.5 (0.4) & {\cellcolor[HTML]{7CCBB4}} \color[HTML]{000000} 44.8 (45.7) & {\cellcolor[HTML]{7ACBB3}} \color[HTML]{000000} 45.0 (44.6) \\
range qed & {\cellcolor[HTML]{E9F7FA}} \color[HTML]{000000} 1.8 (0.4) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.01 (0.01) & {\cellcolor[HTML]{C8EBE4}} \color[HTML]{000000} 0.26 (0.04) & {\cellcolor[HTML]{157F3B}} \color[HTML]{F1F1F1} 80.0 (40.0) & {\cellcolor[HTML]{157F3B}} \color[HTML]{F1F1F1} 80.0 (40.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.78 (8.8) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.78 (8.8) & {\cellcolor[HTML]{D6F0EE}} \color[HTML]{000000} 20.0 (38.4) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.8 (0.5) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.8 (0.5) & {\cellcolor[HTML]{137D39}} \color[HTML]{F1F1F1} 80.5 (39.1) \\
range ecfp4 & {\cellcolor[HTML]{E8F6FA}} \color[HTML]{000000} 2.2 (0.4) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.02 (0.0) & {\cellcolor[HTML]{CDECE7}} \color[HTML]{000000} 0.24 (0.04) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{016E2D}} \color[HTML]{F1F1F1} 86.72 (33.94) & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 4.38 (20.45) & {\cellcolor[HTML]{067230}} \color[HTML]{F1F1F1} 85.2 (26.7) & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 5.3 (0.6) & {\cellcolor[HTML]{0A7633}} \color[HTML]{F1F1F1} 83.8 (21.4) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range ecfp4 counts & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 10.0 (1.26) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.19 (0.03) & {\cellcolor[HTML]{2B9452}} \color[HTML]{F1F1F1} 0.72 (0.02) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{0E7936}} \color[HTML]{F1F1F1} 82.19 (38.26) & {\cellcolor[HTML]{005F26}} \color[HTML]{F1F1F1} 91.4 (2.6) & {\cellcolor[HTML]{005B25}} \color[HTML]{F1F1F1} 92.8 (2.4) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 2.0 (0.63) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.01 (0.0) & {\cellcolor[HTML]{AADFD3}} \color[HTML]{000000} 0.33 (0.03) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{ACDFD4}} \color[HTML]{000000} 33.12 (47.07) & {\cellcolor[HTML]{CAEBE5}} \color[HTML]{000000} 25.62 (43.66) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{B2E2D7}} \color[HTML]{000000} 31.6 (4.9) & {\cellcolor[HTML]{005C25}} \color[HTML]{F1F1F1} 92.5 (10.2) & {\cellcolor[HTML]{D7F0EE}} \color[HTML]{000000} 19.5 (26.4) \\
range physchem range ap & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 2.2 (1.17) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.06 (0.07) & {\cellcolor[HTML]{88D1BD}} \color[HTML]{000000} 0.42 (0.03) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{4CB484}} \color[HTML]{F1F1F1} 58.59 (49.26) & {\cellcolor[HTML]{2D9655}} \color[HTML]{F1F1F1} 70.94 (45.41) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{004E1F}} \color[HTML]{F1F1F1} 96.7 (5.5) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{59BB93}} \color[HTML]{F1F1F1} 54.4 (37.9) \\
range physchem range ecfp4 & {\cellcolor[HTML]{ECF8FA}} \color[HTML]{000000} 3.8 (1.6) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.08 (0.04) & {\cellcolor[HTML]{59BB93}} \color[HTML]{F1F1F1} 0.54 (0.08) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{36A164}} \color[HTML]{F1F1F1} 67.03 (47.01) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{005522}} \color[HTML]{F1F1F1} 94.8 (4.1) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem range ecfp6 & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 8.2 (2.14) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.08 (0.01) & {\cellcolor[HTML]{3FAB72}} \color[HTML]{F1F1F1} 0.63 (0.08) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{147E3A}} \color[HTML]{F1F1F1} 80.31 (39.76) & {\cellcolor[HTML]{268F4A}} \color[HTML]{F1F1F1} 73.75 (44.0) & {\cellcolor[HTML]{117B38}} \color[HTML]{F1F1F1} 81.2 (23.7) & {\cellcolor[HTML]{17813D}} \color[HTML]{F1F1F1} 78.9 (23.3) & {\cellcolor[HTML]{117B38}} \color[HTML]{F1F1F1} 81.2 (23.7) & {\cellcolor[HTML]{006D2C}} \color[HTML]{F1F1F1} 87.3 (15.9) \\
range physchem range ecfp4 counts & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 10.8 (0.75) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.17 (0.02) & {\cellcolor[HTML]{2C9553}} \color[HTML]{F1F1F1} 0.71 (0.02) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.69 (5.58) & {\cellcolor[HTML]{006328}} \color[HTML]{F1F1F1} 90.31 (29.58) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{005020}} \color[HTML]{F1F1F1} 96.4 (1.6) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem maxsim ecfp4 & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.6 (0.49) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.01 (0.0) & {\cellcolor[HTML]{B7E4DA}} \color[HTML]{000000} 0.3 (0.02) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{9FDACC}} \color[HTML]{000000} 36.25 (48.07) & {\cellcolor[HTML]{EBF7FA}} \color[HTML]{000000} 8.75 (28.26) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{D1EEE9}} \color[HTML]{000000} 22.8 (8.9) & {\cellcolor[HTML]{05712F}} \color[HTML]{F1F1F1} 85.6 (12.2) & {\cellcolor[HTML]{D0EDE9}} \color[HTML]{000000} 23.1 (38.5) \\
range physchem maxsim ecfp6 & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.8 (0.4) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.01 (0.0) & {\cellcolor[HTML]{C0E7DF}} \color[HTML]{000000} 0.28 (0.04) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{5CBD98}} \color[HTML]{F1F1F1} 53.44 (49.88) & {\cellcolor[HTML]{82CEB8}} \color[HTML]{000000} 43.12 (49.53) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{70C6AC}} \color[HTML]{000000} 47.5 (12.9) & {\cellcolor[HTML]{005020}} \color[HTML]{F1F1F1} 96.4 (3.7) & {\cellcolor[HTML]{EDF8FB}} \color[HTML]{000000} 7.2 (4.3) \\
range physchem maxsim ap & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 1.6 (0.49) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.01 (0.0) & {\cellcolor[HTML]{AADFD3}} \color[HTML]{000000} 0.33 (0.02) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{98D8C9}} \color[HTML]{000000} 37.5 (48.41) & {\cellcolor[HTML]{C8EBE4}} \color[HTML]{000000} 25.94 (43.83) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{BAE5DC}} \color[HTML]{000000} 29.4 (12.0) & {\cellcolor[HTML]{006227}} \color[HTML]{F1F1F1} 90.6 (12.8) & {\cellcolor[HTML]{EEF8FB}} \color[HTML]{000000} 6.6 (2.3) \\
dummy_low & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 \\
dummy_high & {\cellcolor[HTML]{E9F7FA}} \color[HTML]{000000} 10 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 \\
\end{tabular}