Compare #825 — BiometalDB

{"N": 8}

Ground Truth

0.200

Single-lig

0.727

Sequential

+0.527

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 5}

#2 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4-c2c1)(<-[n]1ccccc1-c1cccc[n]->31)<-[n]1c(-c2ccc3c... 0.079

#3 [Ru+2]<-[n]1c(-c2ccc3c(c2)oc2ccccc23)[nH]c2c3cccnc3c3ncccc3c21 0.013

#4 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.001

#5 c1ccc(-c2cccc[n]2->[Ru+2]2(<-[n]3ccccc3-c3ccccn3)<-[n]3cccc4c3c3ncccc3c3[nH]c(-c... 0.000

#6 c1cnc2c(c1)c1[nH]c3-c4ccc5c(c4)oc4cc[cH]6->[Ru+2](<-[cH]6c45)<-[n]3c1c1cccnc12 0.000

#7 c1ccc2c(c1)oc1cc3-c4nc5c6cccnc6c6c(ccc[n]6->[Ru+2]6<-[cH]3[cH]->6c12)c5[nH]4 0.000

#8 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#9 c1cnc2c(c1)c1nc(-c3ccc4c(c3)oc3c4[cH]4->[Ru+2]56<-[cH]3[cH]->5[cH]->64)[nH]c1c1c... 0.000

#10 c1ccc(-c2ncc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3c4nc(-c5ccc6c(c5)oc5ccccc56)[nH]c4... 0.000

#11 c1ccc(-c2cccc[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5[nH]c(-c6ccc7c(c6)oc6ccccc67)nc5c... 0.000

#12 c1cnc2c(c1)c1nc(-c3ccc4c5oc6cc[cH]7->[Ru+2](<-[cH]35)<-[cH]7c64)[nH]c1c1cccnc12 0.000

#13 c1cnc2c(c1)c1nc(-c3ccc4c5cc[cH]6->[Ru+2]7<-[cH]3c4oc5[cH]->76)[nH]c1c1cccnc12 0.000

#14 c1cnc2c(c1)c1nc(-c3cc4oc5c6ccc[cH]5->[Ru+2]5<-[cH]3[cH]->5c46)[nH]c1c1cccnc12 0.000

#15 c1ccc2c(c1)oc1cc3-c4nc5c6cccnc6c6ncc[cH](->[Ru+2]7<-[cH]3[cH]->7c12)c6c5[nH]4 0.000

#16 c1cnc2c(c1)c1[nH]c3-c4ccc5c(c4)oc4c5cc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1n3)<-[cH]45 0.000

#17 c1cnc2c(c1)c1[nH]c3-c4ccc5c(c4)oc4cc[cH]6->[Ru+2](<-[cH]7cnc2c(c7)c1n3)<-[cH]6c4... 0.000

#18 c1cnc2c(c1)c1nc(-c3cc4oc5c6cc[cH]7->[Ru+2](<-[cH](c3)c46)<-[cH]57)[nH]c1c1cccnc1... 0.000

#19 c1cnc2c(c1)c1nc(-c3cc4oc5cc[cH]6->[Ru+2]7<-[cH]3[cH]->7c4c5c6)[nH]c1c1cccnc12 0.000

#20 c1cnc2c(c1)c1nc(-c3cc4oc5c[cH]6->[Ru+2]7<-[cH](c3)c4c5c[cH]->76)[nH]c1c1cccnc12 0.000

#21 c1cnc2c(c1)c1nc(-c3cc4oc5c6cc[cH]7->[Ru+2](<-[cH]3cc46)<-[cH]57)[nH]c1c1cccnc12 0.000

#22 c1cnc2-c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

#23 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c7ccc8c(c7)oc7ccccc78)[nH]c6c5... 0.000

#24 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6nc(-c7ccc8c(c7)oc7ccccc78)[nH]c6c5... 0.000

#25 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)cc5oc6ccccc6c54)... 0.000

#26 c1ccc(-c2ncc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6nc(-c7ccc8c(c7)oc7ccccc78)[nH]c6... 0.000

#27 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4ccc5oc6cc(-c7nc8c9cccnc9c9ncccc9c8[nH]7)ccc6c5c4)... 0.000

#28 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6[nH]c(-c7ccc8c(c7)oc7ccccc78)nc6c5... 0.000

#29 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c7ccc8c(c7)oc7ccccc78)nc6c5[... 0.000

#30 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 11}