Compare #156 — BiometalDB

{"N": 8}

Ground Truth

1.000

Single-lig

0.889

Sequential

-0.111

Δ Sequential

Single-ligand (v1) — 370 candidates

Pred: {"N": 1}

#2 Oc1ccccc1-c1nc2c3ccc[n](->[Ru+2])c3c3ncccc3c2[nH]1 0.007

#2 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]<-[n]5cccc(c2[nH]1)c5c34 0.890

#2 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6-c6cccc[n]->56)<-[n]5cccc(c2[nH]1)... 0.120

#2 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[n]7ccccc7-c7cccc[n]->57)(<-[n]5ccccc5-c5cc... 0.190

#3 Oc1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6-c6ccccn6)<-[n]6cccc(c6c34)c2[n... 0.003

#3 Oc1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c2[n]->51 0.060

#3 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+]56(<-[cH]7cnc(-c8ccccn8)[cH]->5[cH]->67)<-[n]5ccc... 0.000

#3 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+]567(<-[cH]8cnc(-c9ccccn9)[cH]->5[cH]->68)(<-[n]5c... 0.000

#4 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[n]5ccccc5-c5ccccn5)<-[n]5cccc(c2[nH]1)c5c34 0.002

#4 Oc1ccccc1-c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2])c2[nH]1 0.040

#4 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(-c8cccc[n]->58)[cH]->67)<-[n]5ccc... 0.000

#4 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[n]7ccccc7-c7cccc[n]->57)(<-[n]5cccc(c2[nH]... 0.000

#5 Oc1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6-c6ccccn6)(<-[n]6ccccc6-c6ccccn... 0.000

#5 Oc1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]<-[n]1c2c1cccnc1c34 0.020

#5 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6cccc(c2[nH]1)c6c34)[CH]1C=NC(c2ccccn2)=C... 0.000

#5 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccnc(-c9cccc[n]->59)[cH]->68)(<-[n]5c... 0.000

#6 Oc1c2-c3nc4c5ccc[n](->[Ru+2]6<-[cH](cc2)[cH]->61)c5c1ncccc1c4[nH]3 0.000

#6 Oc1ccccc1-c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n]1c42 0.020

#6 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[n]5ccccc5-c5ccccn5)<-[n]5cccc(c2[nH]1)c5c34 0.000

#6 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6-c6ccccn6)(<-[n]6ccccc6-c6cccc[n]-... 0.000

#7 Oc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31 0.000

#7 Oc1ccccc1-c1nc2c3ccc[n](->[Ru+2])c3c3ncccc3c2[nH]1 0.010

#7 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cnc(-c8cccc[n]->58)c[cH]->67)<-[n]5ccc... 0.000

#7 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cnc(-c9cccc[n]->59)c[cH]->68)(<-[n]5c... 0.000

#8 Oc1ccccc1-c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2](<-[n]3ccccc3-c3ccccn3)<-[n]1c42 0.000

#8 Oc1ccccc1-c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2] 0.010

#8 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6ccnc(-c7ccccn7)[cH]->56)<-[n]5cccc(c2[n... 0.000

#8 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(-c8ccccn8)[cH]->57)(<-[n]5ccccc5-... 0.000

#9 C1=NC(c2ccccn2)=C[CH]2[Ru+2][CH]12 0.000

#9 Oc1ccccc1-c1nc2c([nH]1)c1c(c3ncccc32)N=C[CH]2[Ru+2][CH]12 0.000

#9 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6cnc(-c7ccccn7)c[cH]->56)<-[n]5cccc(c2[n... 0.000

#9 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cnc(-c8ccccn8)c[cH]->57)(<-[n]5ccccc5-... 0.000

#10 Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#10 Oc1ccccc1-c1nc2c3c(c4ncccc4c2[nH]1)N=C[CH]1[Ru+2][CH]31 0.000

#10 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cccnc7-c7ncc[cH]->5[cH]->67)<-[n]5cccc... 0.000

#10 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cccnc8-c8ncc[cH]->5[cH]->68)(<-[n]5cc... 0.000

#11 Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#11 [Ru+2]<-[OH]c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#11 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[cH]5ccc(-c6ccccn6)nc5)<-[n]5cccc(c2[nH]1)c5c... 0.000

#11 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6cccnc6-c6ccccn6)(<-[n]6ccccc6-c6cccc[n]... 0.000

#12 Oc1ccccc1-c1nc2c3c[cH]4->[Ru+2]5<-[cH]6cnc(c3nc4)c(c2[nH]1)[cH]->56 0.000

#12 Oc1c2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH](cc2)[cH]->51)c4[nH]3 0.000

#12 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cccnc7-c7c[cH]->5[cH]->6cn7)<-[n]5cccc... 0.000

#12 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cccnc8-c8c[cH]->5[cH]->6cn8)(<-[n]5cc... 0.000

#13 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#13 Oc1ccccc1-c1nc2c([nH]1)c1ccc[n]3->[Ru+2]4<-[cH]5cnc(c2[cH]->45)c13 0.000

#13 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[cH]5cccnc5-c5ccccn5)<-[n]5cccc(c2[nH]1)c5c34 0.000

#13 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccc(-c9ncc[cH]->5[cH]->69)nc8)(<-[n]5... 0.000

#14 Oc1c2-c3nc4c5c[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)cnc5c1ncccc1c4[nH]3 0.000

#14 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5<-[cH]6cnc(c(c2[nH]1)[cH]->56)c34 0.000

#14 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[cH]5ccnc(-c6ccccn6)c5)<-[n]5cccc(c2[nH]1)c5c... 0.000

#14 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccc(-c9c[cH]->5[cH]->6cn9)nc8)(<-[n]5... 0.000

#15 Oc1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1[cH]->32)[nH]c6c54 0.000

#15 Oc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1 0.000

#15 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccc(-c8ncc[cH]->5[cH]->68)nc7)<-[n]5cc... 0.000

#15 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccnc(-c9ncc[cH]->5[cH]->69)c8)(<-[n]5... 0.000

#16 Oc1ccccc1-c1nc2c3c[cH](->[Ru+2])cnc3c3ncccc3c2[nH]1 0.000

#16 Oc1ccccc1-c1[nH]c2c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c2[n]->51 0.000

#16 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccc(-c8c[cH]->5[cH]->6cn8)nc7)<-[n]5cc... 0.000

#16 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccnc(-c9c[cH]->5[cH]->6cn9)c8)(<-[n]5... 0.000

#17 Oc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c1c[cH]->32)[nH]c4c1cccnc15 0.000

#17 Oc1ccccc1-c1nc2c3cccnc3c3nc[cH]4->[Ru+2]<-[cH]4c3c2[nH]1 0.000

#17 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(-c8ncc[cH]->5[cH]->68)c7)<-[n]5cc... 0.000

#17 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6ccc(-c7ccccn7)nc6)(<-[n]6ccccc6-c6cccc[... 0.000

#18 Oc1ccc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c12)nc6c5[cH]->34 0.000

#18 Oc1ccccc1-c1[nH]c2c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n]1c2c1cccnc14 0.000

#18 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(-c8c[cH]->5[cH]->6cn8)c7)<-[n]5cc... 0.000

#18 Oc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6ccnc(-c7ccccn7)c6)(<-[n]6ccccc6-c6cccc[... 0.000

#19 Oc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1[cH]->32)nc4c1cccnc15 0.000

#19 Oc1c2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH](cc2)[cH]->31 0.000

#20 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

#20 Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc[cH]2->[Ru+2]<-[cH]12 0.000

#21 Oc1ccccc1-c1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5ccnc(-c6ccccn6)c5)<-[cH]4c3c2[nH... 0.000

#21 Oc1c2-c3nc4c5ccc[n](->[Ru+2]6<-[cH](cc2)[cH]->61)c5c1ncccc1c4[nH]3 0.000

#22 Oc1ccccc1-c1nc2c3cccnc3c3ncc[cH](->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[cH]->45)c3c2[nH... 0.000

#22 Oc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31 0.000

#23 Oc1ccccc1-c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]... 0.000

#23 Oc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1 0.000

#24 Oc1ccccc1-c1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5cccnc5-c5ccccn5)<-[cH]4c3c2[nH]1 0.000

#24 OC1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[Ru+2][CH]2C=C1 0.000

#25 Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc[cH]2->[Ru+2](<-[cH]3cccnc3-c3ccccn3)<-[cH]... 0.000

#25 OC1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)C=C[CH]2[Ru+2][CH]12 0.000

#26 Oc1ccccc1-c1nc2c([nH]1)c1cccnc1c1ncc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34... 0.000

#26 Oc1ccccc1-c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2]<-[cH]3c12 0.000

#27 Oc1ccccc1-c1nc2c3cccnc3c3nc[cH](->[Ru+2]4<-[cH]5ccnc(-c6ccccn6)[cH]->45)cc3c2[nH... 0.000

#27 Oc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31 0.000

#28 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

#28 Oc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1nc2c4ccc[n]->3c4c3ncccc3c2[nH]1 0.000

#29 Oc1cc[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccccn4)c3)<-[cH]2c1-c1nc2c3cccnc3c3ncccc3c2[nH... 0.000

#29 Oc1c[cH]2->[Ru+2]<-[cH]2cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#30 Oc1ccccc1-c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3c... 0.000

#30 Oc1cc[cH]2->[Ru+2]<-[cH]2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#31 Oc1c[cH]2->[Ru+2](<-[cH]3cccnc3-c3ccccn3)<-[cH]2cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#31 Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#32 Oc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4ccc[n]->3c4c3ncccc3c2[nH]1 0.000

#33 Oc1c[cH]2->[Ru+]3<-[cH](c1-c1nc4c5cccnc5c5ncccc5c4[nH]1)[cH]->32 0.000

#34 Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#35 Oc1ccccc1-c1nc2c([nH]1)c1c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c25)<-[cH]14 0.000

#36 Oc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1cc2)[nH]c6c5[cH]->34 0.000

#37 Oc1c2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)c5c4[nH]3 0.000

#38 Oc1ccccc1-c1nc2c3c[cH]4->[Ru+2]5<-[cH]6cnc(c3nc4)c(c2[nH]1)[cH]->56 0.000

#39 Oc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1c2)[nH]c6c5[cH]->34 0.000

#40 Oc1c2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1ccc2)<-[cH]6c5c4[nH]3 0.000

#41 Oc1ccccc1-c1nc2c([nH]1)c1c3ncc[cH]1->[Ru+2]1<-[cH]4cnc3c2[cH]->14 0.000

#42 OC1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#43 Oc1c2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH](cc2)[cH]->51)c34 0.000

#44 Oc1c2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)cc5c4[nH]3 0.000

#45 Oc1ccc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c12)[nH]c6c5[cH]->34 0.000

#46 Oc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1c[cH]->32)[nH]c6c54 0.000

#47 Oc1c2-c3nc4c5c[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)cnc5c1ncccc1c4[nH]3 0.000

#48 Oc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1cc2)nc6c5[cH]->34 0.000

#49 Oc1ccccc1-c1nc2c([nH]1)c1c[cH]3->[Ru+2]4<-[cH]5cnc(c1nc3)c2[cH]->45 0.000

#50 Oc1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1[cH]->32)[nH]c6c54 0.000

#51 Oc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c1c[cH]->32)nc6c54 0.000

#52 Oc1ccccc1-c1nc2c3c[cH](->[Ru+2])cnc3c3ncccc3c2[nH]1 0.000

#53 Oc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1c2)nc6c5[cH]->34 0.000

#54 Oc1c2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5c34 0.000

#55 Oc1c[cH](->[Ru+2])ccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#56 Oc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1c[cH]->32)nc4c1cccnc15 0.000

#57 Oc1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c1[cH]->32)nc6c54 0.000

#58 Oc1ccccc1-c1nc2c3cccnc3c3nc[cH](->[Ru+2])cc3c2[nH]1 0.000

#59 Oc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c1c[cH]->32)[nH]c4c1cccnc15 0.000

#60 Oc1ccc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c12)nc6c5[cH]->34 0.000

#61 Oc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1[cH]->32)nc4c1cccnc15 0.000

#62 Oc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c1[cH]->32)[nH]c4c1cccnc15 0.000

#63 Oc1ccccc1-c1nc2c3cccnc3c3ncc[cH](->[Ru+2])c3c2[nH]1 0.000

#64 Oc1cc[cH](->[Ru+2])cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#65 Oc1ccccc1-c1nc2c([nH]1)c1cccnc1c1ncc[cH](->[Ru+2])c12 0.000

#66 Oc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc[cH]1->[Ru+2] 0.000

#67 Oc1ccc[cH](->[Ru+2])c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

Sequential multi-lig (v2) — 370 candidates

Pred: {"N": 9}