Compare #663 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.667

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

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

#3 Cc1ccc(-n2cc3-c4sc5ccccc5[n]4->[Ru+2](<-[n]3n2)<-[n]2cccc3ccc4cccnc4c32)cc1 0.051

#4 Cc1ccc(-n2cc(-c3sc4ccccc4[n]3->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)nn2)cc1 0.000

#5 Cc1ccc(-n2cc(-c3nc4c(s3)C=C[CH]3[Ru+2][CH]43)nn2)cc1 0.000

#6 Cc1ccc(-n2cc(-c3nc4ccccc4s3)nn2)[cH]2->[Ru+2]<-[cH]12 0.000

#7 Cc1ccc(-n2cc(-c3nc4c(s3)[cH]3->[Ru+2]56<-[cH]4[cH]->5[cH]->63)nn2)cc1 0.000

#8 Cc1ccc(-n2cc(-c3sc4ccccc4[n]3->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)nn2)cc1 0.000

#9 Cc1ccc(-n2cc(-c3nc4cc[cH]5->[Ru+2](<-[cH]5c4s3)<-[n]3cccc4ccc5cccnc5c43)nn2)cc1 0.000

#10 Cc1ccc2-n3cc(-c4nc5ccc[cH](->[Ru+2]6<-[cH]1[cH]->62)c5s4)nn3 0.000

#11 Cc1ccc2-n3cc(-c4nc5c(cc[cH]6->[Ru+2](<-[cH]2c1)<-[cH]56)s4)nn3 0.000

#12 Cc1ccc2-n3cc(-c4nc5cc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c5s4)nn3 0.000

#13 Cc1ccc(-n2cc(-c3nc4c(ccc[cH]4->[Ru+2]4<-[cH]5c6cccnc6c6ncccc6[cH]->45)s3)nn2)cc1 0.000

#14 Cc1ccc2-n3cc(-c4nc5cc[cH](->[Ru+2]6<-[cH]1[cH]->62)cc5s4)nn3 0.000

#15 Cc1ccc2-n3cc(-c4nc5cc[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6c5s4)nn3 0.000

#16 Cc1ccc2-n3cc(-c4nc5c[cH](->[Ru+2]6<-[cH]1[cH]->62)ccc5s4)nn3 0.000

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

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

#19 Cc1ccc(-n2cc(-c3nc4cc[cH](->[Ru+2]5<-[cH]6c7cccnc7c7ncccc7[cH]->56)cc4s3)nn2)cc1 0.000

#20 Cc1ccc(-n2cc(-c3nc4c[cH](->[Ru+2]5<-[cH]6c7cccnc7c7ncccc7[cH]->56)ccc4s3)nn2)cc1 0.000

#21 Cc1ccc(-n2cc(-c3nc4c(cc[cH]5->[Ru+2](<-[cH]6cc7cccnc7c7ncccc76)<-[cH]45)s3)nn2)c... 0.000

#22 Cc1ccc(-n2cc(-c3nc4ccccc4s3)nn2)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

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

#24 Cc1ccc(-n2cc(-c3nc4c[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8ccc7[cH]->56)ccc4s3)nn2)cc1 0.000

#25 Cc1ccc(-n2cc(-c3nc4c[cH]5->[Ru+2](<-[cH]6cc7cccnc7c7ncccc76)<-[cH]5cc4s3)nn2)cc1 0.000

#26 Cc1ccc(-n2cc(-c3nc4ccccc4s3)nn2)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)c1 0.000

#27 Cc1ccc(-n2cc(-c3nc4c(cc[cH]5->[Ru+2](<-[cH]6cnc7c(ccc8cccnc87)c6)<-[cH]45)s3)nn2... 0.000

#28 Cc1ccc(-n2cc(-c3nc4ccccc4s3)nn2)[cH]2->[Ru+2](<-[cH]3cnc4c(ccc5cccnc54)c3)<-[cH]... 0.000

#29 Cc1ccc(-n2cc(-c3nc4cc[cH]5->[Ru+2](<-[cH]6cnc7c(ccc8cccnc87)c6)<-[cH]5c4s3)nn2)c... 0.000

#30 Cc1ccc(-n2cc(-c3nc4c[cH]5->[Ru+2](<-[cH]6cnc7c(ccc8cccnc87)c6)<-[cH]5cc4s3)nn2)c... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 12}