Compare #219 — BiometalDB

{"N": 6}

Ground Truth

0.667

Single-lig

0.500

Sequential

-0.167

Δ Sequential

Single-ligand (v1) — 305 candidates

Pred: {"N": 3}

#2 Cc1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]3<-[n]4ccccc4Nc4cccc[n]->34)c2nc1C 0.074

#2 Cc1nc2c3ccc[n]4->[Ru+2]<-[n]5cccc(c2nc1C)c5c34 0.980

#2 Cc1nc2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6Nc6cccc[n]->56)<-[n]5cccc(c2nc1C)c5c34 0.180

#2 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[n]7ccccc7Nc7cccc[n]->57)(<-[n]5ccccc5Nc5cccc[n]->65... 0.190

#3 Cc1nc2c3ccc[n]4->[Ru+2](<-[n]5ccccc5Nc5ccccn5)<-[n]5cccc(c2nc1C)c5c34 0.055

#3 Cc1c(C)[n]2->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c2c6[n]->41 0.180

#3 Cc1nc2c3ccc[n]4->[Ru+2](<-[n]5ccccc5Nc5ccccn5)<-[n]5cccc(c2nc1C)c5c34 0.010

#3 Cc1nc2c3ccc[n]4->[Ru+]567(<-[cH]8cnc(Nc9ccccn9)[cH]->5[cH]->68)(<-[n]5ccccc5Nc5c... 0.060

#4 [Ru+2]<-[n]1ccccc1Nc1ccccn1 0.013

#4 Cc1c(C)[n]2->[Ru+2]<-[n]1c1c3cccnc3c3ncccc3c12 0.130

#4 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(Nc8cccc[n]->58)[cH]->67)<-[n]5cccc(c2nc1C)... 0.000

#4 Cc1nc2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6Nc6ccccn6)(<-[n]6ccccc6Nc6cccc[n]->56)<-[n]... 0.010

#5 Cc1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]<-[n]3ccccc3Nc3ccccn3)c2nc1C 0.013

#5 Cc1nc2c3cccnc3c3c(ccc[n]3->[Ru+2])c2nc1C 0.030

#5 Cc1nc2c3ccc[n]4->[Ru+2]5(<-[n]6cccc(c2nc1C)c6c34)[CH]1C=NC(Nc2ccccn2)=C[CH]15 0.000

#5 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[n]7ccccc7Nc7cccc[n]->57)(<-[n]5cccc(c2nc1C)c5c34)[C... 0.000

#6 Cc1nc2c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n](c1C)c42 0.009

#6 Cc1nc2c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c2[n]->5c1C 0.020

#6 Cc1nc2c3ccc[n]4->[Ru+]56(<-[cH]7cnc(Nc8ccccn8)[cH]->5[cH]->67)<-[n]5cccc(c2nc1C)... 0.000

#6 Cc1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccnc(Nc9cccc[n]->59)[cH]->68)(<-[n]5ccccc5Nc5c... 0.000

#7 Cc1nc2c3ccc[n]4->[Ru+2]5<-[cH]6cnc(c(c2nc1C)[cH]->56)c34 0.000

#7 Cc1nc2c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n](c1C)c42 0.010

#7 Cc1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6ccnc(Nc7ccccn7)[cH]->56)<-[n]5cccc(c2nc1C)c5c34 0.000

#7 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(Nc8ccccn8)[cH]->57)(<-[n]5ccccc5Nc5cccc[n]... 0.000

#8 Cc1nc2c3cccnc3c3ncccc3c2[n](->[Ru+2](<-[n]2ccccc2Nc2ccccn2)<-[n]2ccccc2Nc2ccccn2... 0.000

#8 Cc1c(C)[n]2->[Ru+2]3<-[n]4cccc5c4c4ncccc4c(c52)[n]->31 0.010

#8 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cnc(Nc8cccc[n]->58)c[cH]->67)<-[n]5cccc(c2nc1C)... 0.000

#8 Cc1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cnc(Nc9cccc[n]->59)c[cH]->68)(<-[n]5ccccc5Nc5c... 0.000

#9 c1ccc(Nc2ncc[cH]3->[Ru+2]<-[cH]23)nc1 0.000

#9 Cc1nc2c3ccc[n]4->[Ru+2]<-[n](c1C)c2c1cccnc1c34 0.000

#9 Cc1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6cnc(Nc7ccccn7)c[cH]->56)<-[n]5cccc(c2nc1C)c5c34 0.000

#9 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cnc(Nc8ccccn8)c[cH]->57)(<-[n]5ccccc5Nc5cccc[n]... 0.000

#10 C1=NC(Nc2ccccn2)=C[CH]2[Ru+2][CH]12 0.000

#10 Cc1nc2c3cccnc3c3ncccc3c2[n](->[Ru+2])c1C 0.000

#10 Cc1nc2c3ccc[n]4->[Ru+2](<-[cH]5cccnc5Nc5ccccn5)<-[n]5cccc(c2nc1C)c5c34 0.000

#10 Cc1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6cccnc6Nc6ccccn6)(<-[n]6ccccc6Nc6cccc[n]->56)<-[n... 0.000

#11 c1ccc(Nc2c[cH]3->[Ru+2]<-[cH]3cn2)nc1 0.000

#11 Cc1nc2c3c(c4ncccc4c2nc1C)N=C[CH]1[Ru+2][CH]31 0.000

#11 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cccnc7Nc7ncc[cH]->5[cH]->67)<-[n]5cccc(c2nc1C)c... 0.000

#11 Cc1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cccnc8Nc8ncc[cH]->5[cH]->68)(<-[n]5ccccc5Nc5cc... 0.000

#12 Cc1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]4c3c2nc1C)<-[n]1ccccc1Nc1ccccn1 0.000

#12 Cc1nc2c3cccnc3c3ncccc3c2[n]2->[Ru+2]<-[c]12C 0.000

#12 Cc1nc2c3ccc[n]4->[Ru+2](<-[cH]5ccc(Nc6ccccn6)nc5)<-[n]5cccc(c2nc1C)c5c34 0.000

#12 Cc1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8cccnc8Nc8c[cH]->5[cH]->6cn8)(<-[n]5ccccc5Nc5cc... 0.000

#13 c1ccc(Nc2ncc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2Nc2ccccn2)nc1 0.000

#13 Cc1nc2c3ccc[n]4->[Ru+2]5<-[cH]6cnc(c(c2nc1C)[cH]->56)c34 0.000

#13 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7cccnc7Nc7c[cH]->5[cH]->6cn7)<-[n]5cccc(c2nc1C)c... 0.000

#13 Cc1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccc(Nc9ncc[cH]->5[cH]->69)nc8)(<-[n]5ccccc5Nc5... 0.000

#14 c1ccc(Nc2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2ccccc2Nc2ccccn2)nc1 0.000

#14 Cc1nc2c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c2[n]->5c1C 0.000

#14 Cc1nc2c3ccc[n]4->[Ru+2](<-[cH]5ccnc(Nc6ccccn6)c5)<-[n]5cccc(c2nc1C)c5c34 0.000

#14 Cc1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccc(Nc9c[cH]->5[cH]->6cn9)nc8)(<-[n]5ccccc5Nc5... 0.000

#15 c1cnc2Nc3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#15 Cc1nc2c3cccnc3c3nc[cH]4->[Ru+2]<-[cH]4c3c2nc1C 0.000

#15 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccc(Nc8ncc[cH]->5[cH]->68)nc7)<-[n]5cccc(c2nc1C... 0.000

#15 Cc1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccnc(Nc9ncc[cH]->5[cH]->69)c8)(<-[n]5ccccc5Nc5... 0.000

#16 c1c[cH]2->[Ru+2]3<-[cH]4ccc(Nc(n1)[cH]->32)nc4 0.000

#16 Cc1nc2c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n](c1C)c2c1cccnc14 0.000

#16 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(Nc8ncc[cH]->5[cH]->68)c7)<-[n]5cccc(c2nc1C... 0.000

#16 Cc1nc2c3ccc[n]4->[Ru+2]567(<-[cH]8ccnc(Nc9c[cH]->5[cH]->6cn9)c8)(<-[n]5ccccc5Nc5... 0.000

#17 Cc1nc2c3cccnc3c3nc[cH](->[Ru+2])cc3c2nc1C 0.000

#17 Cc1nc2c(nc1C)c1c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c25)<-[cH]14 0.000

#17 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccc(Nc8c[cH]->5[cH]->6cn8)nc7)<-[n]5cccc(c2nc1C... 0.000

#17 Cc1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6ccc(Nc7ccccn7)nc6)(<-[n]6ccccc6Nc6cccc[n]->56)<-... 0.000

#18 c1c[cH]2->[Ru+2]3<-[cH]4cnc(Nc1nc2)c[cH]->34 0.000

#18 Cc1nc2c3c[cH]4->[Ru+2]5<-[cH]6cnc(c3nc4)c(c2nc1C)[cH]->56 0.000

#18 Cc1nc2c3ccc[n]4->[Ru+2]56(<-[cH]7ccnc(Nc8c[cH]->5[cH]->6cn8)c7)<-[n]5cccc(c2nc1C... 0.000

#18 Cc1nc2c3ccc[n]4->[Ru+2]5(<-[cH]6ccnc(Nc7ccccn7)c6)(<-[n]6ccccc6Nc6cccc[n]->56)<-... 0.000

#19 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(Nc(c2)n1)[cH]->34 0.000

#19 Cc1nc2c3cccnc3c3nc[cH](->[Ru+2])cc3c2nc1C 0.000

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

#20 Cc1nc2c3cccnc3c3ncc[cH](->[Ru+2])c3c2nc1C 0.000

#21 Cc1nc2c3cccnc3c3ncc[cH](->[Ru+2])c3c2nc1C 0.000

#22 c1ccc(Nc2nccc[cH]2->[Ru+2]2<-[cH]3ccnc(Nc4ccccn4)[cH]->23)nc1 0.000

#23 Cc1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5cccnc5Nc5ccccn5)<-[cH]4c3c2nc1C 0.000

#24 Cc1nc2c3cccnc3c3nc[cH](->[Ru+2]4<-[cH]5ccnc(Nc6ccccn6)[cH]->45)cc3c2nc1C 0.000

#25 Cc1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5ccc(Nc6ccccn6)nc5)<-[cH]4c3c2nc1C 0.000

#26 Cc1nc2c3cccnc3c3ncc[cH](->[Ru+2]4<-[cH]5cnc(Nc6ccccn6)c[cH]->45)c3c2nc1C 0.000

#27 Cc1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5ccnc(Nc6ccccn6)c5)<-[cH]4c3c2nc1C 0.000

#28 c1ccc(Nc2c[cH](->[Ru+2]3<-[cH]4ccnc(Nc5ccccn5)[cH]->34)ccn2)nc1 0.000

#29 c1ccc(Nc2c[cH](->[Ru+2]3<-[cH]4cnc(Nc5ccccn5)c[cH]->34)ccn2)nc1 0.000

Sequential multi-lig (v2) — 305 candidates

Pred: {"N": 12}