Compare #43 — BiometalDB

{"N": 8}

Ground Truth

0.500

Single-lig

0.889

Sequential

+0.389

Δ Sequential

Single-ligand (v1) — 345 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.992

#2 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]<-[n]5cccc(c2[nH]1)c5c34 0.790

#2 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6cccc7ccc8ccc[n]->5c8c76)<-[n]5cccc(c2[n... 0.090

#2 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[n]7cccc8ccc9ccc[n]->5c9c87)(<-[n]5cccc7cc... 0.150

#3 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21 0.232

#3 COc1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c2[n]->51 0.160

#3 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6cccc(c2[nH]1)c6c34)[CH]1C=Nc2c(ccc3cccn... 0.000

#3 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6cccc7ccc8cccnc8c76)(<-[n]6cccc7ccc8ccc[... 0.000

#4 COc1ccccc1-c1nc2c3ccc[n](->[Ru+2]4<-[n]5cccc6ccc7ccc[n]->4c7c65)c3c3ncccc3c2[nH]... 0.018

#4 COc1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]<-[n]1c2c1cccnc1c34 0.060

#4 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[n]5cccc6ccc7cccnc7c65)<-[n]5cccc(c2[nH]1)c5... 0.000

#4 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[n]7cccc8ccc9ccc[n]->5c9c87)(<-[n]5cccc(c2... 0.000

#5 COc1ccccc1-c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2](<-[n]3cccc5ccc6cccnc6c53)(<-[n]3c... 0.003

#5 COc1ccccc1-c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n]1c42 0.060

#5 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7c8cccnc8c8c(ccc[n]->58)[cH]->67)<-[n]... 0.000

#5 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8c9cccnc9c9c(ccc[n]->59)[cH]->68)(<-[... 0.000

#6 C1=Nc2c(ccc3cccnc23)[CH]2[Ru+2][CH]12 0.000

#6 COc1ccccc1-c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2] 0.020

#6 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cnc8c(ccc9ccc[n]->5c98)[cH]->67)<-[n]... 0.000

#6 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7c8cccnc8c8ncccc8[cH]->57)(<-[n]5cccc7... 0.000

#7 c1cnc2c3ncccc3[cH]3->[Ru+2]<-[cH]3c2c1 0.000

#7 COc1ccccc1-c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2])c2[nH]1 0.020

#7 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6c7cccnc7c7ncccc7[cH]->56)<-[n]5cccc(c2... 0.000

#7 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cnc9c(ccc%10ccc[n]->5c%109)[cH]->68)... 0.000

#8 COc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31 0.000

#8 COc1ccccc1-c1nc2c3ccc[n](->[Ru+2])c3c3ncccc3c2[nH]1 0.000

#8 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6cnc7c8ncccc8ccc7[cH]->56)<-[n]5cccc(c2... 0.000

#8 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cnc8c9ncccc9ccc8[cH]->57)(<-[n]5cccc7... 0.000

#9 COc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1 0.000

#9 COc1c2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH](cc2)[cH]->31 0.000

#9 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[cH]5cc6cccnc6c6ncccc65)<-[n]5cccc(c2[nH]1)c... 0.000

#9 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6ccnc7c8ncccc8ccc76)(<-[n]6cccc7ccc8ccc... 0.000

#10 COc1ccccc1-c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2](<-[n]3cccc4ccc5cccnc5c43)<-[n]3cccc4... 0.000

#10 COc1ccccc1-c1[nH]c2c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c2[n]->51 0.000

#10 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc8c9nc[cH]->5[cH]->6c9ccc87)<-[n]5... 0.000

#10 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6cc7cccnc7c7ncccc76)(<-[n]6cccc7ccc8ccc... 0.000

#11 COc1c2-c3nc4c5ccc[n](->[Ru+2]6<-[cH](cc2)[cH]->61)c5c1ncccc1c4[nH]3 0.000

#11 COc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31 0.000

#11 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cc8c(nc[cH]->5[cH]->68)c5ncccc57)<-[n... 0.000

#11 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cc9c(nc[cH]->5[cH]->69)c5ncccc58)(<-... 0.000

#12 COc1c[cH]2->[Ru+2]<-[cH]2cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#12 COc1ccccc1-c1[nH]c2c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n]1c2c1cccnc14 0.000

#12 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[cH]5ccnc6c7ncccc7ccc65)<-[n]5cccc(c2[nH]1)c... 0.000

#12 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cnc9c%10ncccc%10[cH]->5[cH]->6c9c8)(... 0.000

#13 COc1ccccc1-c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)c2[n... 0.000

#13 COc1c2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH](cc2)[cH]->51)c4[nH]3 0.000

#13 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2](<-[cH]5cnc6c(ccc7cccnc76)c5)<-[n]5cccc(c2[nH]1... 0.000

#13 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccnc9c%10nc[cH]->5[cH]->6c%10ccc98)(... 0.000

#14 c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#14 COc1ccccc1-c1nc2c([nH]1)c1c(c3ncccc32)N=C[CH]2[Ru+2][CH]12 0.000

#14 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cnc8c9ncccc9[cH]->5[cH]->6c8c7)<-[n]5... 0.000

#14 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cnc9c(ccc%10c9nc[cH]->5[cH]->6%10)c8... 0.000

#15 c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(n1)c2ccc5[cH]->34 0.000

#15 COc1ccccc1-c1nc2c3c(c4ncccc4c2[nH]1)N=C[CH]1[Ru+2][CH]31 0.000

#15 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cnc8c(ccc9c8nc[cH]->5[cH]->69)c7)<-[n... 0.000

#15 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6cnc7c(ccc8cccnc87)c6)(<-[n]6cccc7ccc8c... 0.000

#16 COC1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#16 COc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1 0.000

#17 COc1ccc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c12)[nH]c6c5[cH]->34 0.000

#17 COc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31 0.000

#18 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1cc2)[nH]c6c5[cH]->34 0.000

#18 COC1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[Ru+2][CH]2C=C1 0.000

#19 COc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1c2)[nH]c6c5[cH]->34 0.000

#19 COc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1 0.000

#20 COc1ccccc1-c1nc2c3c[cH]4->[Ru+2]5<-[cH]6cnc(c3nc4)c(c2[nH]1)[cH]->56 0.000

#20 COc1ccccc1-c1nc2c([nH]1)c1ccc[n]3->[Ru+2]4<-[cH]5cnc(c2[cH]->45)c13 0.000

#21 COc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1c[cH]->32)[nH]c6c54 0.000

#21 COc1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5<-[cH]6cnc(c(c2[nH]1)[cH]->56)c34 0.000

#22 COc1c2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5c34 0.000

#22 COc1c2-c3nc4c5ccc[n](->[Ru+2]6<-[cH](cc2)[cH]->61)c5c1ncccc1c4[nH]3 0.000

#23 COc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c1c[cH]->32)nc6c54 0.000

#23 COc1ccccc1-c1nc2c3cccnc3c3nc[cH]4->[Ru+2]<-[cH]4c3c2[nH]1 0.000

#24 COc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1c2)nc6c5[cH]->34 0.000

#24 COc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc[cH]2->[Ru+2]<-[cH]12 0.000

#25 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1c[cH]->32)nc4c1cccnc15 0.000

#25 COC1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)C=C[CH]2[Ru+2][CH]12 0.000

#26 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#26 COc1cc[cH]2->[Ru+2]<-[cH]2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#27 COc1ccccc1-c1nc2c3cccnc3c3nc[cH](->[Ru+2]4<-[cH]5c6cccnc6c6ncccc6[cH]->45)cc3c2[... 0.000

#27 COc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4ccc[n]->3c4c3ncccc3c2[nH]1 0.000

#28 COc1ccccc1-c1nc2c3cccnc3c3nc[cH](->[Ru+2])cc3c2[nH]1 0.000

#28 COc1c[cH]2->[Ru+2]<-[cH]2cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#29 COc1ccccc1-c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[c... 0.000

#29 COc1ccccc1-c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2]<-[cH]3c12 0.000

#30 COc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1nc2c4ccc[n]->3c4c3ncccc3c2[nH]1 0.000

#31 COc1c[cH]2->[Ru+]3<-[cH](c1-c1nc4c5cccnc5c5ncccc5c4[nH]1)[cH]->32 0.000

#32 COc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#33 COc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#34 COC1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#35 COc1c2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1ccc2)<-[cH]6c5c4[nH]3 0.000

#36 COc1c2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)c5c4[nH]3 0.000

#37 COc1ccc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c12)[nH]c6c5[cH]->34 0.000

#38 COc1ccccc1-c1nc2c([nH]1)c1c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c25)<-[cH]14 0.000

#39 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1cc2)[nH]c6c5[cH]->34 0.000

#40 COc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1c2)[nH]c6c5[cH]->34 0.000

#41 COc1c2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH](cc2)[cH]->51)c34 0.000

#42 COc1ccccc1-c1nc2c3c[cH]4->[Ru+2]5<-[cH]6cnc(c3nc4)c(c2[nH]1)[cH]->56 0.000

#43 COc1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1[cH]->32)[nH]c6c54 0.000

#44 COc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1c[cH]->32)[nH]c6c54 0.000

#45 COc1c2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)cc5c4[nH]3 0.000

#46 COc1ccccc1-c1nc2c([nH]1)c1c3ncc[cH]1->[Ru+2]1<-[cH]4cnc3c2[cH]->14 0.000

#47 COc1c2-c3nc4c5c[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)cnc5c1ncccc1c4[nH]3 0.000

#48 COc1c2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5c34 0.000

#49 COc1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c1[cH]->32)nc6c54 0.000

#50 COc1ccc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c12)nc6c5[cH]->34 0.000

#51 COc1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c1c[cH]->32)nc6c54 0.000

#52 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1cc2)nc6c5[cH]->34 0.000

#53 COc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1[cH]->32)nc4c1cccnc15 0.000

#54 COc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1c2)nc6c5[cH]->34 0.000

#55 COc1cc[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c1[cH]->32)[nH]c4c1cccnc15 0.000

#56 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1c[cH]->32)nc4c1cccnc15 0.000

#57 COc1ccccc1-c1nc2c([nH]1)c1c[cH]3->[Ru+2]4<-[cH]5cnc(c1nc3)c2[cH]->45 0.000

#58 COc1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c1c[cH]->32)[nH]c4c1cccnc15 0.000

#59 COc1ccccc1-c1nc2c3c[cH](->[Ru+2])cnc3c3ncccc3c2[nH]1 0.000

#60 COc1c[cH](->[Ru+2])ccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#61 COc1ccccc1-c1nc2c3cccnc3c3nc[cH](->[Ru+2])cc3c2[nH]1 0.000

#62 COc1cc[cH](->[Ru+2])cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#63 COc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc[cH]1->[Ru+2] 0.000

#64 COc1ccccc1-c1nc2c3cccnc3c3ncc[cH](->[Ru+2])c3c2[nH]1 0.000

#65 COc1ccc[cH](->[Ru+2])c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#66 COc1ccccc1-c1nc2c([nH]1)c1cccnc1c1ncc[cH](->[Ru+2])c12 0.000

Sequential multi-lig (v2) — 345 candidates

Pred: {"N": 9}