Compare #232 — BiometalDB

{"N": 8}

Ground Truth

0.500

Single-lig

0.667

Sequential

+0.167

Δ Sequential

Single-ligand (v1) — 307 candidates

Pred: {"N": 4}

#2 Cc1cc(C)c2c(c1)[n]1->[Ru+2]3(<-[n]4ccccc4-c4cccc[n]->34)<-[n]2c2c3cccnc3c3ncccc3... 0.111

#2 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3nc2c1)c6c45 0.980

#2 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6(<-[n]7ccccc7-c7cccc[n]->67)<-[n]6cccc(c3nc2c1)c6... 0.190

#2 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[n]8ccccc8-c8cccc[n]->68)(<-[n]6ccccc6-c6cccc... 0.200

#3 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6(<-[n]7ccccc7-c7cccc[n]->67)<-[n]6cccc(c3nc2c1)c6... 0.103

#3 Cc1cc(C)c2c(c1)[n]1->[Ru+2]<-[n]2c2c3cccnc3c3ncccc3c21 0.470

#3 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+]67(<-[cH]8cnc(-c9ccccn9)[cH]->6[cH]->78)<-[n]6cccc(... 0.000

#3 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+]678(<-[cH]9cnc(-c%10ccccn%10)[cH]->6[cH]->79)(<-[n]... 0.010

#4 Cc1cc(C)c2c(c1)[n]1->[Ru+2]34(<-[n]5ccccc5-c5cccc[n]->35)<-[n]3cccc5c3c3ncccc3c1... 0.087

#4 Cc1cc(C)c2c(c1)[n]1->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c(c61)[n]->42 0.220

#4 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2c1)c7c45)[CH]1C=NC(c2ccccn2)=C[C... 0.000

#4 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[n]8ccccc8-c8cccc[n]->68)(<-[n]6cccc(c3nc2c1)... 0.000

#5 Cc1cc(C)c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]45(<-[n]6ccccc6-c6cccc[n]->46)<-[n]4cccc... 0.056

#5 Cc1cc(C)c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3nc2c1 0.030

#5 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc(-c9cccc[n]->69)[cH]->78)<-[n]6cccc(... 0.000

#5 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6(<-[n]7ccccc7-c7ccccn7)(<-[n]7ccccc7-c7cccc[n]->6... 0.000

#6 Cc1cc(C)c2c(c1)[n]1->[Ru+2]3<-[n]4cccc5c4c4ncccc4c(c51)[n]->32 0.028

#6 Cc1cc(C)c2nc3c4ccc[n](->[Ru+2])c4c4ncccc4c3nc2c1 0.030

#6 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2](<-[n]6ccccc6-c6ccccn6)<-[n]6cccc(c3nc2c1)c6c45 0.000

#6 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9ccnc(-c%10cccc[n]->6%10)[cH]->79)(<-[n]... 0.000

#7 Cc1cc(C)c2nc3c4ccc[n](->[Ru+2])c4c4ncccc4c3nc2c1 0.025

#7 Cc1cc(C)c2c(c1)[n]1->[Ru+2]3<-[n]4cccc5c4c4ncccc4c1c5[n]->32 0.030

#7 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc(-c9cccc[n]->69)c[cH]->78)<-[n]6cccc(... 0.000

#7 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9cnc(-c%10cccc[n]->6%10)c[cH]->79)(<-[n]... 0.000

#8 Cc1cc(C)c2c(c1)nc1c3cccnc3c3c4ccc[n]3->[Ru+2]3(<-[n]5ccccc5-c5cccc[n]->35)<-[n]2... 0.016

#8 Cc1cc(C)c2c(c1)[n]1->[Ru+2]3<-[n]4cccc5c4c4ncccc4c(c51)[n]->32 0.030

#8 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7ccnc(-c8ccccn8)[cH]->67)<-[n]6cccc(c3nc2c... 0.000

#8 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc(-c9ccccn9)[cH]->68)(<-[n]6ccccc6-c6... 0.000

#9 Cc1cc(C)c2c(c1)[n]1->[Ru+2]3(<-[n]4ccccc4-c4ccccn4)<-[n]4cccc5c4c4ncccc4c(c51)[n... 0.002

#9 Cc1cc(C)c2c(c1)nc1c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c1[n]->52 0.020

#9 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7cnc(-c8ccccn8)c[cH]->67)<-[n]6cccc(c3nc2c... 0.000

#9 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc(-c9ccccn9)c[cH]->68)(<-[n]6ccccc6-c6... 0.000

#10 Cc1cc(C)c2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->6c2c1 0.000

#10 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6<-[n]7cccc(c7c45)c3[n]->6c2c1 0.020

#10 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cccnc8-c8ncc[cH]->6[cH]->78)<-[n]6cccc(c... 0.000

#10 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7cccnc7-c7ccccn7)(<-[n]7ccccc7-c7cccc[n]->... 0.000

#11 c1ccc(-c2ncc[cH]3->[Ru+2]<-[cH]23)nc1 0.000

#11 Cc1cc(C)c2c(c1)nc1c3cccnc3c3ncccc3c1[n]2->[Ru+2] 0.010

#11 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2](<-[cH]6ccc(-c7ccccn7)nc6)<-[n]6cccc(c3nc2c1)c6c45 0.000

#11 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9cccnc9-c9ncc[cH]->6[cH]->79)(<-[n]6cccc... 0.000

#12 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#12 Cc1cc(C)c2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2])c2c1 0.010

#12 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cccnc8-c8c[cH]->6[cH]->7cn8)<-[n]6cccc(c... 0.000

#12 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9cccnc9-c9c[cH]->6[cH]->7cn9)(<-[n]6cccc... 0.000

#13 Cc1cc(C)c2nc3c4ccc[n](->[Ru+2]5<-[cH]6cnc(-c7ccccn7)c[cH]->56)c4c4ncccc4c3nc2c1 0.000

#13 Cc1cc(C)c2c(c1)nc1c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n]2c41 0.010

#13 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2](<-[cH]6cccnc6-c6ccccn6)<-[n]6cccc(c3nc2c1)c6c45 0.000

#13 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9ccc(-c%10ncc[cH]->6[cH]->7%10)nc9)(<-[n... 0.000

#14 Cc1cc(C)c2nc3c4ccc[n](->[Ru+2](<-[n]5ccccc5-c5ccccn5)<-[n]5ccccc5-c5ccccn5)c4c4n... 0.000

#14 Cc1cc(C)c2nc3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n](c2c1)c53 0.010

#14 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2](<-[cH]6ccnc(-c7ccccn7)c6)<-[n]6cccc(c3nc2c1)c6c45 0.000

#14 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9ccc(-c%10c[cH]->6[cH]->7cn%10)nc9)(<-[n... 0.000

#15 Cc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]1c(C)c2nc3c4[cH]->65 0.000

#15 Cc1cc(C)c2c(c1)nc1c3ccc[n]4->[Ru+2]<-[n]2c1c1cccnc1c34 0.000

#15 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccc(-c9ncc[cH]->6[cH]->79)nc8)<-[n]6cccc... 0.000

#15 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9ccnc(-c%10ncc[cH]->6[cH]->7%10)c9)(<-[n... 0.000

#16 Cc1cc(C)[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc1c2nc6c5[cH]->34 0.000

#16 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]<-[n](c2c1)c3c1cccnc1c45 0.000

#16 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc(-c9ncc[cH]->6[cH]->79)c8)<-[n]6cccc... 0.000

#16 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7ccc(-c8ccccn8)nc7)(<-[n]7ccccc7-c7cccc[n]... 0.000

#17 Cc1cc(C)[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc2c1nc6c5[cH]->34 0.000

#17 Cc1cc(C)c2nc3c4c(c5ncccc5c3nc2c1)N=C[CH]1[Ru+2][CH]41 0.000

#17 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccc(-c9c[cH]->6[cH]->7cn9)nc8)<-[n]6cccc... 0.000

#17 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9ccnc(-c%10c[cH]->6[cH]->7cn%10)c9)(<-[n... 0.000

#18 Cc1cc(C)c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3nc2c1)[cH]->67 0.000

#18 Cc1cc(C)c2nc3c(nc2c1)c1c(c2ncccc23)N=C[CH]2[Ru+2][CH]12 0.000

#18 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc(-c9c[cH]->6[cH]->7cn9)c8)<-[n]6cccc... 0.000

#18 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7ccnc(-c8ccccn8)c7)(<-[n]7ccccc7-c7cccc[n]... 0.000

#19 c1cnc2-c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#19 Cc1cc(C)c2nc3c(nc2c1)c1ccc[n]2->[Ru+2]4<-[cH]5cnc(c3[cH]->45)c12 0.000

#20 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

#20 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3nc2c1)[cH]->67)c45 0.000

#21 Cc1cc(C)[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)c2nc3c4cccnc4c4ncccc4c3nc12 0.000

#21 Cc1cc(C)c2c(c1)nc1c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c1[n]->52 0.000

#22 Cc1cc(C)c2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]2c... 0.000

#22 Cc1cc(C)c2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->6c2c1 0.000

#23 Cc1cc(C)c2nc3c4cccnc4c4nc[cH](->[Ru+2]5<-[cH]6cnc(-c7ccccn7)c[cH]->56)cc4c3nc2c1 0.000

#23 Cc1cc(C)c2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2]<-[cH]2c13 0.000

#24 Cc1cc(C)c2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]6ccnc(-c7ccccn7)c6)<-[cH]5c4c3nc2c1 0.000

#24 Cc1cc(C)c2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3nc2c1 0.000

#25 Cc1cc(C)c2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]6cccnc6-c6ccccn6)<-[cH]5c4c3nc2c1 0.000

#25 Cc1cc(C)c2c(c1)nc1c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n]2c1c1cccnc14 0.000

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

#26 Cc1cc(C)c2nc3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n](c2c1)c3c1cccnc15 0.000

#27 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)ccn2)nc1 0.000

#27 Cc1cc2nc3c4nc2c(C)[cH]1->[Ru+2]1<-[cH]2cnc(c5ncccc54)c3[cH]->12 0.000

#28 Cc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]1c(C)c2nc3c4[cH]->65 0.000

#29 Cc1cc(C)[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc1c2nc6c5[cH]->34 0.000

#30 Cc1cc(C)[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc2c1nc6c5[cH]->34 0.000

#31 Cc1cc(C)c2nc3c(nc2c1)c1c2nc[cH]4->[Ru+2](<-[cH]5ccnc2c35)<-[cH]14 0.000

#32 Cc1cc(C)c2nc3c(nc2c1)c1c2ncc[cH]1->[Ru+2]1<-[cH]4cnc2c3[cH]->14 0.000

#33 Cc1cc(C)c2nc3c(nc2c1)c1c[cH]2->[Ru+2]4<-[cH]5cnc(c1nc2)c3[cH]->45 0.000

#34 Cc1cc(C)c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3nc2c1)[cH]->67 0.000

#35 Cc1cc(C)c2nc3c4c[cH](->[Ru+2])cnc4c4ncccc4c3nc2c1 0.000

#36 Cc1cc(C)c2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3nc2c1 0.000

#37 Cc1cc2nc3c4cccnc4c4ncccc4c3nc2c(C)[cH]1->[Ru+2] 0.000

#38 Cc1cc(C)c2nc3c(nc2c1)c1cccnc1c1ncc[cH](->[Ru+2])c13 0.000

#39 Cc1cc(C)[cH](->[Ru+2])c2nc3c4cccnc4c4ncccc4c3nc12 0.000

#40 Cc1cc(C)c2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3nc2c1 0.000

Sequential multi-lig (v2) — 307 candidates

Pred: {"N": 12}