Compare #220 — BiometalDB

{"N": 6}

Ground Truth

0.500

Single-lig

0.429

Sequential

-0.071

Δ Sequential

Single-ligand (v1) — 327 candidates

Pred: {"N": 4}

#2 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4Nc2c1)<-[n]1ccccc1Nc1cccc[n]->31 0.244

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3Nc2c1 0.770

#2 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4Nc2c1)<-[n]1ccccc1Nc1cccc[n]->31 0.300

#2 c1cc[n]2->[Ru+2]3456(<-[n]7ccccc7Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)<-[n]1cccc2c1... 0.490

#3 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4Nc2c1)<-[n]1cccc2c4nc5ccccc5nc4c4ccc[n]->3c4c21 0.146

#3 [Ru+2]<-[n]1ccccc1Nc1ccccn1 0.030

#3 c1ccc(Nc2cccc[n]2->[Ru+2]2<-[n]3ccccc3Nc3cccc[n]->23)nc1 0.010

#3 c1cc[n]2->[Ru+2]345(<-[n]6ccccc6Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)<-[n]1cccc2c1c... 0.400

#4 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)<-[n]1cccc2c3nc4... 0.089

#4 c1cc[n]2->[Ru+2]3<-[cH]4ccnc(Nc2c1)[cH]->34 0.000

#4 c1cc[n]2->[Ru+2]34(<-[cH]5ccnc(Nc2c1)[cH]->35)<-[n]1ccccc1Nc1cccc[n]->41 0.000

#4 c1cc[n]2->[Ru+2]34(<-[n]5ccccc5Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)<-[n]1c2ccccc2[... 0.290

#5 c1cc[n]2->[Ru+2]34(<-[n]5ccccc5Nc2c1)<-[n]1cccc2c5nc6ccccc6[n]->3c5c3ccc[n]->4c3... 0.036

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

#5 c1ccc(Nc2nc[cH]3->[Ru+]45(<-[cH]2[cH]->43)<-[n]2ccccc2Nc2cccc[n]->52)nc1 0.000

#5 c1cc[n]2->[Ru+2]345(<-[n]6ccccc6Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)<-[n]1cccc2c3n... 0.280

#6 [Ru+2]<-[n]1ccccc1Nc1ccccn1 0.015

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

#6 C1=NC(Nc2ccccn2)=C[CH]2[CH]1[Ru+2]21<-[n]2ccccc2Nc2cccc[n]->12 0.000

#6 c1cc[n]2->[Ru+2]34(<-[n]5ccccc5Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)<-[n]1cccc2c3nc... 0.160

#7 c1ccc2c(c1)nc1c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n]2c41 0.012

#7 c1ccc(Nc2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#7 c1cc[n]2->[Ru+2]34(<-[cH]5cnc(Nc2c1)c[cH]->35)<-[n]1ccccc1Nc1cccc[n]->41 0.000

#7 c1cc[n]2->[Ru+2]34(<-[n]5ccccc5Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)<-[n]1cccc2c1c1... 0.130

#8 c1ccc(Nc2cccc[n]2->[Ru+2]23(<-[n]4ccccc4Nc4cccc[n]->24)<-[n]2cccc4c5nc6ccccc6[n]... 0.008

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

#8 c1ccc(Nc2ncc[cH]3->[Ru+2]4(<-[cH]23)<-[n]2ccccc2Nc2cccc[n]->42)nc1 0.000

#8 c1cc[n]2->[Ru+]345(<-[cH]6cc7nc8c9cccnc9c9ncccc9c8nc7[cH]->3[cH]->46)(<-[n]3cccc... 0.110

#9 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]35)<-[n]3cccc(c1n4)c23 0.000

#9 c1cc[n]2->[Ru+2]3<-[cH]4cnc(Nc2c1)c[cH]->34 0.000

#9 c1ccc(Nc2c[cH]3->[Ru+2]4(<-[cH]3cn2)<-[n]2ccccc2Nc2cccc[n]->42)nc1 0.000

#9 c1cc[n]2->[Ru+2]34(<-[n]5ccccc5Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)<-[n]1cccc2c3nc... 0.110

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

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

#10 c1ccc(Nc2nccc[cH]2->[Ru+2]2<-[n]3ccccc3Nc3cccc[n]->23)nc1 0.000

#10 C1=Nc2c(c3nc4ccccc4nc3c3cccnc23)[CH]2[CH]1[Ru+2]213(<-[n]2ccccc2Nc2cccc[n]->12)<... 0.060

#11 c1cnc2c(c1)c1nc3c[cH]4->[Ru+]5<-[cH](c3nc1c1cccnc12)[cH]->54 0.000

#11 [Ru+2]<-[cH]1cccnc1Nc1ccccn1 0.000

#11 c1cc[n]2->[Ru+2]34(<-[cH]5cccnc5Nc5ncc[cH]->3[cH]->45)<-[n]3ccccc3Nc2c1 0.000

#11 C1=C[CH]2[CH](c3nc4c5cccnc5c5ncccc5c4nc31)[Ru+2]213(<-[n]2ccccc2Nc2cccc[n]->12)<... 0.050

#12 c1ccc(Nc2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2cccc3c4nc5ccccc5nc4c4cccnc4c32)nc1 0.000

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

#12 c1cc[n]2->[Ru+2]34(<-[cH]5cccnc5Nc5c[cH]->3[cH]->4cn5)<-[n]3ccccc3Nc2c1 0.000

#12 c1cc[n]2->[Ru+2]3456(<-[n]7ccccc7Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)[CH]1c2nc3c7c... 0.040

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

#13 c1cnc2Nc3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

#13 c1ccc(Nc2cc[cH](->[Ru+2]3<-[n]4ccccc4Nc4cccc[n]->34)cn2)nc1 0.000

#13 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)<-[n]1cccc2c3nc4... 0.020

#14 c1cnc2c(c1)c1nc3ccc[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc34)[cH]->56 0.000

#14 [Ru+2]<-[cH]1ccc(Nc2ccccn2)nc1 0.000

#14 c1cc[n]2->[Ru+2]34(<-[cH]5ccc(Nc6ncc[cH]->3[cH]->46)nc5)<-[n]3ccccc3Nc2c1 0.000

#14 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4Nc2c1)(<-[n]1ccccc1Nc1cccc[n]->31)<-[n]1c2ccccc2nc... 0.010

#15 c1cnc2c(c1)c1nc3c4ccc[cH]3->[Ru+2]3<-[cH]5cnc2c(c1n4)[cH]->35 0.000

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

#15 c1ccc(Nc2c[cH](->[Ru+2]3<-[n]4ccccc4Nc4cccc[n]->34)ccn2)nc1 0.000

#15 c1cc[n]2->[Ru+2]345(<-[cH]6cnc7c8ncccc8c8nc9ccccc9[n]->3c8c7[cH]->46)(<-[n]3cccc... 0.000

#16 c1ccc2nc3c(nc2c1)c1c[cH]2->[Ru+2]4<-[cH]5cnc(c1nc2)c3[cH]->45 0.000

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

#16 c1cc[n]2->[Ru+2]34(<-[cH]5ccnc(Nc6ncc[cH]->3[cH]->46)c5)<-[n]3ccccc3Nc2c1 0.000

#16 c1cc[n]2->[Ru+2]345(<-[cH]6ccc7c(nc8c9cccnc9c9ncccc9c8[n]->37)[cH]->46)(<-[n]3cc... 0.000

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

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

#17 c1cc[n]2->[Ru+2]34(<-[cH]5ccc(Nc6c[cH]->3[cH]->4cn6)nc5)<-[n]3ccccc3Nc2c1 0.000

#17 c1cc[n]2->[Ru+2]345(<-[cH]6cnc7c8ncccc8c8c(nc9ccccc9[n]->38)c7[cH]->46)(<-[n]3cc... 0.000

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

#18 [Ru+2]<-[cH]1ccnc(Nc2ccccn2)c1 0.000

#18 c1cc[n]2->[Ru+2]34(<-[cH]5ccnc(Nc6c[cH]->3[cH]->4cn6)c5)<-[n]3ccccc3Nc2c1 0.000

#18 c1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c8nc9ccccc9nc8c8ccc[n]->3c87)[cH]->46)(<-[n]3cc... 0.000

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

#19 c1cc[n]2->[Ru+2]345(<-[cH]6ccc7nc8c9ccc[n]->3c9c3ncccc3c8nc7[cH]->46)(<-[n]3cccc... 0.000

#20 c1ccc(Nc2ncc[cH]3->[Ru+2](<-[cH]4cccc5nc6c7cccnc7c7ncccc7c6nc54)<-[cH]23)nc1 0.000

#20 c1cc[n]2->[Ru+2]345(<-[cH]6ccc7nc8c9cccnc9c9c(ccc[n]->39)c8nc7[cH]->46)(<-[n]3cc... 0.000

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

#21 c1cc[n]2->[Ru+2]345(<-[cH]6cc7nc8c9cccnc9c9c(ccc[n]->39)c8nc7c[cH]->46)(<-[n]3cc... 0.000

#22 c1ccc(Nc2ncc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6nc7ccccc7nc6c54)<-[cH]23)nc1 0.000

#22 c1cc[n]2->[Ru+2]345(<-[cH]6cc7nc8c9cccnc9c9ncccc9c8[n]->3c7c[cH]->46)(<-[n]3cccc... 0.000

#23 c1ccc(Nc2cc[cH](->[Ru+2]3<-[cH]4ccc5nc6c7cccnc7c7ncccc7c6nc5[cH]->34)cn2)nc1 0.000

#23 c1cc[n]2->[Ru+2]34(<-[cH]5ccc6nc7c8cccnc8c8ncccc8c7nc6[cH]->35)(<-[n]3ccccc3Nc2c... 0.000

#24 c1ccc(Nc2ncc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c4nc6ccccc6nc4c4cccnc45)<-[cH]23)nc1 0.000

#24 c1cc[n]2->[Ru+2]34(<-[cH]5cnc6c7ncccc7c7nc8ccccc8nc7c6[cH]->35)(<-[n]3ccccc3Nc2c... 0.000

#25 c1ccc(Nc2ncc[cH]3->[Ru+2](<-[cH]4ccc5nc6c7cccnc7c7ncccc7c6nc5c4)<-[cH]23)nc1 0.000

#25 c1cc[n]2->[Ru+2]3456(<-[cH]7c8nc9c%10cccnc%10c%10ncccc%10c9nc8[cH]->3[cH]->4[cH]... 0.000

#26 c1ccc(Nc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc7ccccc7nc6c5[cH]->34)ccn2)nc1 0.000

#26 c1cc[n]2->[Ru+2]34(<-[cH]5cc6nc7c8cccnc8c8ncccc8c7nc6c[cH]->35)(<-[n]3ccccc3Nc2c... 0.000

#27 c1ccc(Nc2c[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c4nc6ccccc6nc4c4cccnc45)<-[cH]3cn2)nc1 0.000

#27 c1cc[n]2->[Ru+2]3(<-[cH]4ccnc5c6ncccc6c6nc7ccccc7nc6c54)(<-[n]4ccccc4Nc2c1)<-[n]... 0.000

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

#28 c1cc[n]2->[Ru+2]345(<-[cH]6cccc7nc8c9cccnc9c9nc[cH]->3[cH]->4c9c8nc76)(<-[n]3ccc... 0.000

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

#29 c1cc[n]2->[Ru+2]345(<-[cH]6cccc7nc8c(nc76)c6cccnc6c6nc[cH]->3[cH]->4c68)(<-[n]3c... 0.000

#30 c1cc[n]2->[Ru+2]3(<-[cH]4cccc5nc6c7cccnc7c7ncccc7c6nc54)(<-[n]4ccccc4Nc2c1)<-[n]... 0.000

#31 c1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc9cc[cH]->3[cH]->4c9nc8c76)(<-[n]3ccc... 0.000

#32 c1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8nc[cH]->3[cH]->4c8c3nc4ccccc4nc3c76)(<-[n]3ccc... 0.000

#33 c1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc9c(cc[cH]->3[cH]->49)nc8c76)(<-[n]3c... 0.000

#34 c1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc8c(cc[cH]->3[cH]->48)nc6c3cccnc37)(<-[n]... 0.000

#35 c1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc8cc[cH]->3[cH]->4c8nc6c3cccnc37)(<-[n]3c... 0.000

#36 c1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc8ccccc8nc6c6c7nc[cH]->3[cH]->46)(<-[n]3c... 0.000

#37 c1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc9c[cH]->3[cH]->4cc9nc8c76)(<-[n]3ccc... 0.000

#38 c1cc[n]2->[Ru+2]345(<-[cH]6ccc7nc8c(nc7c6)c6cccnc6c6nc[cH]->3[cH]->4c68)(<-[n]3c... 0.000

#39 c1cc[n]2->[Ru+2]345(<-[cH]6ccc7nc8c9cccnc9c9nc[cH]->3[cH]->4c9c8nc7c6)(<-[n]3ccc... 0.000

#40 c1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc8c[cH]->3[cH]->4cc8nc6c3cccnc37)(<-[n]3c... 0.000

#41 c1cc[n]2->[Ru+2]3(<-[cH]4cnc5c(c4)c4nc6ccccc6nc4c4cccnc45)(<-[n]4ccccc4Nc2c1)<-[... 0.000

#42 c1cc[n]2->[Ru+2]3(<-[cH]4ccc5nc6c7cccnc7c7ncccc7c6nc5c4)(<-[n]4ccccc4Nc2c1)<-[n]... 0.000

Sequential multi-lig (v2) — 327 candidates

Pred: {"N": 14}