Compare #368 — BiometalDB

{"N": 7}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)c12 0.001

#3 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

#4 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

#5 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#6 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#7 [c-]1c2c3ncccc3c3nc(-c4ccccc4)[nH]c3c2[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#8 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2](<-[n]1cccc4ccc5cccnc5c41)(<-[n]1cccc4ccc5cccnc5c... 0.000

#9 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#10 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]14)<-[n]1c(-c4ccccc4)[nH]c3c1c1cccnc21 0.000

#11 [c-]1cccc2c1c1ncccc1c1nc(C3=C[CH]4[Ru+2][CH]4C=C3)[nH]c21 0.000

#12 [c-]1cccc2c1c1c(ccc[n]1->[Ru+2]1<-[cH]3c4cccnc4c4ncccc4[cH]->13)c1nc(-c3ccccc3)[... 0.000

#13 [c-]1cccc2c1c1ncccc1c1nc(C3=CC=C[CH]4[Ru+2][CH]34)[nH]c21 0.000

#14 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]5ccc(-c6nc(c7cccnc27)c3[nH]6)cc5)<-[cH]14 0.000

#15 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]5cnc2c(c5)c2nc(-c5ccccc5)[nH]c32)<-[cH]14 0.000

#16 [Ru+2]<-[cH]1cccc(-c2nc3c4cccnc4c4[c-]cccc4c3[nH]2)c1 0.000

#17 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccc(-c5nc6c7cccnc7c1c(c2)c6[nH]5)c[cH]->34 0.000

#18 [c-]1cccc2c1c1ncccc1c1nc(-c3cc[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7ccc6[cH]->45)cc3)... 0.000

#19 [c-]1cccc2c1c1nc[cH]3->[Ru+2]4<-[cH]5ccc(-c6nc(c2[nH]6)c1[cH]->43)cc5 0.000

#20 [c-]1c2c(c[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]13)c1[nH]c(-c3ccccc3)n... 0.000

#21 [c-]1cccc2c1c1nc[cH]3->[Ru+2]4<-[cH]5cccc(-c6nc(c1c3)c2[nH]6)[cH]->45 0.000

#22 [c-]1cc[cH]2->[Ru+2]3<-[cH]4ccc(-c5nc6c7cccnc7c1c2c6[nH]5)c[cH]->34 0.000

#23 [c-]1cc[cH]2->[Ru+2]3<-[cH]4cccc(-c5nc6c7cccnc7c1c2c6[nH]5)[cH]->34 0.000

#24 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccnc5c1c(c1[nH]c(-c6ccccc6)nc1c54)[cH]->32 0.000

#25 [c-]1c[cH]2->[Ru+2]3<-[cH]4cnc5c1c(c2)c1[nH]c(-c2ccccc2)nc1c5[cH]->34 0.000

#26 [c-]1cccc2c1c1ncc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c1c1nc(-c3ccccc3)... 0.000

#27 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccc(-c5nc6c7cccnc7c1c(c6[nH]5)[cH]->32)cc4 0.000

#28 [c-]1cccc2c1c1ncccc1c1nc(-c3ccc[cH]4->[Ru+2](<-[cH]5cc6cccnc6c6ncccc65)<-[cH]34)... 0.000

#29 [c-]1cccc2c1c1nc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cc1c1nc(-c3ccccc3)... 0.000

#30 [c-]1cccc2c1c1ncccc1c1nc(-c3ccc[cH]4->[Ru+2](<-[cH]5ccnc6c7ncccc7ccc65)<-[cH]34)... 0.000

#31 [c-]1c[cH]2->[Ru+2]3<-[cH]4cnc5c1c(c1[nH]c(-c6ccccc6)nc1c5c4)[cH]->32 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 6}