Compare #4841 — BiometalDB

{"N": 8}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

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

#3 Fc1ccc(-n2cc3-c4sc5ccccc5[n]4->[Ru+2](<-[n]3n2)<-[n]2cccc3ccc4cccnc4c32)cc1 0.049

#4 Fc1ccc(-n2cc(-c3sc4ccccc4[n]3->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)nn2)cc1 0.014

#5 Fc1ccc(-n2cc3-c4sc5ccccc5[n]4->[Ru+2]<-[n]2n3)cc1 0.001

#6 Fc1ccc(-n2cc(-c3nc4ccccc4s3)n[n]2->[Ru+2])cc1 0.001

#7 Fc1ccc(-n2cc(-c3nc4c(c[cH]5->[Ru+]6<-[cH]4[cH]->65)s3)nn2)cc1 0.000

#8 Fc1ccc2-n3cc(-c4sc5ccccc5[n]4->[Ru+2]4<-[cH]1[cH]->42)nn3 0.000

#9 Fc1ccc(-n2cc(-c3sc4c[cH]5->[Ru+2]6<-[cH]5cc4[n]->63)nn2)cc1 0.000

#10 Fc1ccc(-n2cc(-c3nc4c(cc[cH]5->[Ru+2](<-[cH]45)<-[n]4cccc5ccc6cccnc6c54)s3)nn2)cc... 0.000

#11 Fc1ccc(-n2cc(-c3sc4ccccc4[n]3->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)nn2)cc1 0.000

#12 Fc1ccc(-n2cc(-c3sc4ccccc4[n]3->[Ru+2](<-[n]3cccc4ccc5cccnc5c43)<-[n]3cccc4ccc5cc... 0.000

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

#14 Fc1ccc2-n3cc(-c4nc5c(cc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]56)s4)nn3 0.000

#15 Fc1ccc2-n3cc(-c4nc5c(ccc[cH]5->[Ru+2]5<-[cH]1[cH]->52)s4)nn3 0.000

#16 Fc1ccc2-n3cc(-c4nc5cc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c5s4)nn3 0.000

#17 Fc1ccc2-n3cc(-c4nc5cc[cH](->[Ru+2]6<-[cH]1[cH]->62)cc5s4)nn3 0.000

#18 Fc1ccc2-n3cc(-c4nc5cc[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6c5s4)nn3 0.000

#19 Fc1ccc2-n3cc(-c4nc5c[cH](->[Ru+2]6<-[cH]1[cH]->62)ccc5s4)nn3 0.000

#20 Fc1ccc(-n2cc(-c3nc4c[cH](->[Ru+2])ccc4s3)nn2)cc1 0.000

#21 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#22 Fc1ccc(-n2cc(-c3nc4ccccc4s3)nn2)c[cH]1->[Ru+2] 0.000

#23 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

#24 Fc1ccc2-n3cc(-c4nc5c[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6cc5s4)nn3 0.000

#25 Fc1ccc(-n2cc(-c3nc4ccccc4s3)nn2)[cH]2->[Ru+2](<-[cH]3cc4cccnc4c4ncccc43)<-[cH]12 0.000

#26 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc12 0.000

#27 Fc1ccc(-n2cc(-c3nc4c[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8ccc7[cH]->56)ccc4s3)nn2)cc1 0.000

#28 Fc1ccc(-n2cc(-c3nc4ccccc4s3)nn2)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5ccc43)<-[cH]12 0.000

#29 Fc1ccc(-n2cc(-c3nc4c(cc[cH]5->[Ru+2](<-[cH]6cnc7c(ccc8cccnc87)c6)<-[cH]45)s3)nn2... 0.000

#30 Fc1ccc(-n2cc(-c3nc4ccccc4s3)nn2)[cH]2->[Ru+2](<-[cH]3cnc4c(ccc5cccnc54)c3)<-[cH]... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 6}