Compare #369 — BiometalDB

{"N": 7}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 3}

#2 [c-]1cccc2c1c1ncccc1c1c2[nH]c(-c2ccccc2)[n]1->[Ru+2]1<-[n]2ccccc2-c2cccc[n]->12 0.000

#3 c1ccc(-c2ncc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#4 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

#5 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

#6 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

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

#8 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2](<-[n]1ccccc1-c1ccccn1)<-[n]1c(-c4ccccc4)[nH]c2c3... 0.000

#9 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)ccn2)nc1 0.000

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

#11 [c-]1cccc2c1c1ncccc1c1nc(-c3ccc[cH]4->[Ru+2](<-[cH]34)<-[n]3ccccc3-c3ccccn3)[nH]... 0.000

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

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

#14 [c-]1c2c(cc[cH]1->[Ru+2]1<-[cH]3ccnc(-c4ccccn4)[cH]->13)c1[nH]c(-c3ccccc3)nc1c1c... 0.000

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

#16 [c-]1c2c(c[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]13)c1[nH]c(-c3ccccc3)nc1c... 0.000

#17 [c-]1cccc2c1c1ncccc1c1nc(-c3cc[cH]4->[Ru+2](<-[cH]5ccc(-c6ccccn6)nc5)<-[cH]4c3)[... 0.000

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

#19 [c-]1cccc2c1c1ncccc1c1nc(-c3ccc[cH]4->[Ru+2](<-[cH]5ccc(-c6ccccn6)nc5)<-[cH]34)[... 0.000

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

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

#22 [c-]1cccc2c1c1ncccc1c1nc(-c3ccc[cH](->[Ru+2]4<-[cH]5ccnc(-c6ccccn6)[cH]->45)c3)[... 0.000

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

#24 [c-]1cccc2c1c1ncccc1c1nc(-c3cccc[cH]3->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)[nH... 0.000

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

#26 [c-]1cccc2c1c1nc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]3c1c1nc(-c3ccccc3)[... 0.000

#27 [c-]1c[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)cc2c1c1ncccc1c1nc(-c3ccccc3)[... 0.000

#28 [c-]1cccc2c1c1nc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cc1c1nc(-c3ccccc3)[... 0.000

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

#30 [c-]1cccc2c1c1ncc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)c1c1nc(-c3ccccc3)[... 0.000

#31 [c-]1c[cH]2->[Ru+2](<-[cH]3ccc(-c4ccccn4)nc3)<-[cH]2c2c1c1ncccc1c1nc(-c3ccccc3)[... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 6}