Compare #518 — BiometalDB

{"N": 8}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 1}

#2 [Ru+2]<-[n]1cccc2c3[nH]c(-c4ccc(-c5ccccc5)cc4)nc3c3cccnc3c21 0.034

#3 [Ru+2]<-[n]1c(-c2ccc(-c3ccccc3)cc2)[nH]c2c3cccnc3c3ncccc3c21 0.010

#4 c1ccc(-c2ccc(-c3[nH]c4c5ccc[n]6->[Ru+2]7(<-[n]8ccc(-c9ccccc9)c9ccc%10c(-c%11cccc... 0.005

#5 c1ccc(-c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]<-[n]5ccc(-c6ccccc6)c6ccc7c(-c8ccc... 0.001

#6 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]<-[n]4ccc(-c5ccccc5)c5ccc6c(-c7ccc... 0.001

#7 c1ccc(-c2ccc(-c3[nH]c4c5c6nc[cH]7->[Ru+2](<-[cH]57)<-[n]3c4c3cccnc36)cc2)cc1 0.000

#8 c1ccc(-c2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2]<-[cH]6c5c4[nH]3)cc2)cc1 0.000

#9 c1ccc(-c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH]6cccc(-c7ccnc8c7ccc7c(-c9cc... 0.000

#10 c1cnc2c(c1)c1nc(-c3ccc(-c4ccc[cH]5->[Ru+2]<-[cH]45)cc3)[nH]c1c1cccnc12 0.000

#11 c1cnc2c(c1)c1nc(-c3ccc(-c4cc[cH]5->[Ru+]6<-[cH]4[cH]->65)cc3)[nH]c1c1cccnc12 0.000

#12 c1cnc2c(c1)c1nc(-c3ccc(-c4c[cH]5->[Ru+]6<-[cH](c4)[cH]->65)cc3)[nH]c1c1cccnc12 0.000

#13 c1ccc(-c2ccc(-c3nc4c5ccc[n](->[Ru+2]6<-[cH]7cccc(-c8ccnc9c8ccc8c(-c%10ccccc%10)c... 0.000

#14 C1=C[CH]2[CH]3C(=C1)c1ccnc4c1ccc1c(ccnc14)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#15 c1ccc(-c2ccc(-c3nc4c([nH]3)c3c5ncc[cH]3->[Ru+2]3<-[cH]6cnc5c4[cH]->36)cc2)cc1 0.000

#16 c1ccc(-c2ccc3-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]2c3)<-[cH]6c45)cc1 0.000

#17 c1ccc(-c2ccnc3c2ccc2c(-c4cccc[cH]4->[Ru+2]4<-[cH]5cccc(-c6ccc(-c7nc8c9cccnc9c9nc... 0.000

#18 c1ccc(-c2ccc3-c4nc5c6cccnc6c6ncc[cH](->[Ru+2]7<-[cH]2[cH]->73)c6c5[nH]4)cc1 0.000

#19 c1cnc2c(c1)c1nc3-c4ccc(-c5ccc[cH]6->[Ru+2](<-[cH]7cnc2c(c7)c1[nH]3)<-[cH]56)cc4 0.000

#20 c1cnc2c(c1)c1nc(-c3ccc4-c5cc[cH]6->[Ru+2](<-[cH]4c3)<-[cH]6c5)[nH]c1c1cccnc12 0.000

#21 c1cnc2c(c1)c1nc3-c4ccc(-c5cc[cH]6->[Ru+2](<-[cH]7cnc2c(c7)c1[nH]3)<-[cH]6c5)cc4 0.000

#22 c1ccc(-c2ccnc3c2ccc2c(-c4cccc[cH]4->[Ru+2]4<-[cH]5c(-c6ccccc6)ccc(-c6nc7c8cccnc8... 0.000

#23 c1ccc(-c2ccnc3c2c[cH](->[Ru+2]2<-[cH]4cccc(-c5ccc(-c6nc7c8cccnc8c8ncccc8c7[nH]6)... 0.000

#24 c1cnc2c(c1)c1nc(-c3ccc4-c5ccc[cH]6->[Ru+2](<-[cH]3c4)<-[cH]56)[nH]c1c1cccnc12 0.000

#25 c1ccc(-c2ccnc3c2c[cH](->[Ru+2]2<-[cH]4ccc(-c5ccc(-c6nc7c8cccnc8c8ncccc8c7[nH]6)c... 0.000

#26 c1ccc(-c2ccnc3c2c[cH](->[Ru+2]2<-[cH]4c(-c5ccccc5)ccc(-c5nc6c7cccnc7c7ncccc7c6[n... 0.000

#27 c1ccc(-c2ccc(-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]6cc7c(-c8ccccc8)ccnc7... 0.000

#28 c1ccc(-c2ccc(-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]6cnc7c(ccc8c(-c9ccccc... 0.000

#29 c1ccc(-c2ccnc3c2ccc2c(-c4cc[cH](->[Ru+2]5<-[cH]6cccc(-c7ccc(-c8nc9c%10cccnc%10c%... 0.000

#30 C1=C[CH]2[CH](C(c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)=C1)[Ru+2]21[CH]2C=CC(c3... 0.000

#31 c1ccc(-c2ccc(-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]6ccc(-c7ccnc8c7ccc7c(... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 9}