Compare #402 — BiometalDB

{"N": 6}

Ground Truth

0.500

Single-lig

0.462

Sequential

-0.038

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1 0.854

#3 c1ccc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2c1)c7c45)<-[n]1cccc2c3nc4ccccc4nc3c3... 0.146

#4 c1ccc2c(c1)[n]1->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c(c61)[n]->42 0.123

#5 c1ccc(-c2[nH]c3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c8c8ncccc8c8nc%10ccccc%10[n]->6c98... 0.005

#6 c1ccc(-c2[nH]c3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c9nc%10ccccc%10[n]->6c9c6cccnc6c87)... 0.002

#7 c1ccc2c(c1)nc1c3cccnc3c3ncccc3c1[n]2->[Ru+2]<-[n]1c2ccccc2nc2c3cccnc3c3ncccc3c21 0.001

#8 c1ccc(-c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2](<-[n]2cccc3c4nc5ccccc5nc4c4cccnc4c... 0.001

#9 c1ccc(-c2[nH]c3c4ccc[n]5->[Ru+2](<-[n]6cccc7c8nc9ccccc9nc8c8cccnc8c76)<-[n]2c3c2... 0.000

#10 c1ccc(-c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2](<-[n]2c53)<-[n]2c3ccccc3nc3c4cccnc4c4... 0.000

#11 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]<-[cH]4c3nc1c1cccnc12 0.000

#12 c1ccc(-c2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]5c4c3[nH]2)<-[n]2cccc3c4nc5ccccc5nc4... 0.000

#13 c1ccc(-c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[cH]5ccc6nc7c8cccnc8c8ncccc8c7nc6[cH]-... 0.000

#14 c1cnc2c(c1)c1nc3c(nc1c1cccnc12)[CH]1[CH]2[CH]4[CH]3[Ru+2]142 0.000

#15 c1ccc(-c2nc3c4ccc[n](->[Ru+2]5<-[cH]6cc7nc8c9cccnc9c9ncccc9c8nc7c[cH]->56)c4c4nc... 0.000

#16 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6ccnc2c6c1nc3[cH]->54 0.000

#17 c1ccc(-c2nc3c([nH]2)c2c4ncc[cH]2->[Ru+2]2<-[cH]5cnc4c3[cH]->25)cc1 0.000

#18 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6cnc2c(c6)c1nc3[cH]->54 0.000

#19 c1cnc2c(c1)c1nc3ccc[cH](->[Ru+2]4<-[cH]5ccc6nc7c8cccnc8c8ncccc8c7nc6[cH]->45)c3n... 0.000

#20 c1ccc2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2](<-[cH]4cccc5nc6c7cccnc7c7ncccc7c6nc54... 0.000

#21 c1ccc(-c2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]6ccc7nc8c9cccnc9c9ncccc9c8nc7c6)<-[c... 0.000

#22 c1ccc(-c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2]4<-[cH]5ccc6nc7c8cccnc8c8ncccc8c7n... 0.000

#23 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2](<-[cH]5cccc(-c6nc7c8cccnc8c8ncccc8c7[nH]6)c5)<-[... 0.000

#24 c1ccc(-c2nc3c4c[cH](->[Ru+2]5<-[cH]6ccc7nc8c9cccnc9c9ncccc9c8nc7[cH]->56)cnc4c4n... 0.000

#25 c1ccc(-c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7c7nc8ccccc8nc7... 0.000

#26 c1ccc(-c2nc3c4c[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8c8nc9ccccc9nc8c7[cH]->56)cnc4c4n... 0.000

#27 C1=C[CH]2[CH](C=C1c1nc3c4cccnc4c4ncccc4c3[nH]1)[Ru+2]21[CH]2C=Cc3nc4c5cccnc5c5nc... 0.000

#28 c1ccc2nc3c(nc2c1)c1cccnc1c1ncc[cH](->[Ru+2]2<-[cH]4cccc(-c5nc6c7cccnc7c7ncccc7c6... 0.000

#29 c1cnc2c(c1)c1nc3cc[cH](->[Ru+2]4<-[cH]5ccc(-c6nc7c8cccnc8c8ncccc8c7[nH]6)c[cH]->... 0.000

#30 C1=C[CH]2[CH](C(c3nc4c5cccnc5c5ncccc5c4[nH]3)=C1)[Ru+2]21[CH]2C=Cc3nc4c5cccnc5c5... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 13}