Compare #474 — BiometalDB

{"N": 8}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 4}

#2 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5ccc[n]6->[Ru+2]7(<-[n]8ccc(-c9ccccc9)c9ccc%10c(-c... 0.081

#3 OC[C@H]1O[C@@H](Oc2ccc(-c3[nH]c4c5ccc[n]6->[Ru+2]<-[n]3c4c3cccnc3c56)cc2)[C@H](O... 0.019

#4 OC[C@H]1O[C@@H](Oc2ccc(-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]<-[n]3ccc(-c4ccccc... 0.001

#5 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]<-[n]5ccc(-c6ccccc6)c6cc... 0.001

#6 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]<-[n]4ccc(-c5ccccc5)c5ccc6c(-c7ccc... 0.000

#7 OC[C@H]1O[C@@H](Oc2ccc(-c3[nH]c4c5ccc[n]6->[Ru+2](<-[n]7ccc(-c8ccccc8)c8ccc9c(-c... 0.000

#8 OC[C@H]1O[C@H]2Oc3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]<-[OH][C@H]1[C@H](O... 0.000

#9 OC[C@H]1O[C@@H](Oc2ccc(-c3[nH]c4c5c6nc[cH]7->[Ru+2](<-[cH]57)<-[n]3c4c3cccnc36)c... 0.000

#10 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)[C@H]([OH]->[Ru+2])[C@@... 0.000

#11 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2]<-[cH]6c5c4[nH]3)cc2)[C@H]... 0.000

#12 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH]6cccc(-c7ccnc8c7c... 0.000

#13 OC[C@H]1O[C@@H](Oc2ccc(-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH]4cccc(-c5cc... 0.000

#14 c1cc2-c3ccnc4c3ccc3c(-c5ccc[cH]6->[Ru+2](<-[cH](c1)c2)<-[cH]56)ccnc34 0.000

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

#16 c1ccc(-c2ccnc3c4nccc5-c6cc[cH]7->[Ru+2](<-[cH](cc54)c23)<-[cH]7c6)cc1 0.000

#17 c1ccc(-c2ccnc3c2ccc2c4-c5cc[cH]6->[Ru+2](<-[cH]4cnc23)<-[cH]6c5)cc1 0.000

#18 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5c[cH]6->[Ru+2]7<-[cH]8cnc(c5nc6)c(c4[nH]3)[cH]->7... 0.000

#19 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c([nH]3)c3c5ncc[cH]3->[Ru+2]3<-[cH]6cnc5c4[cH]->36)... 0.000

#20 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c([nH]3)c3c[cH]5->[Ru+2]6<-[cH]7cnc(c3nc5)c4[cH]->6... 0.000

#21 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]7ccccc7-c7ccnc8c7cc... 0.000

#22 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5c[cH](->[Ru+2])cnc5c5ncccc5c4[nH]3)cc2)[C@H](O)[C... 0.000

#23 OC[C@H]1O[C@@H](Oc2ccc3-c4nc5c6cccnc6c6nc[cH](->[Ru+2]7<-[cH]2[cH]->73)cc6c5[nH]... 0.000

#24 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH]5->[Ru+2](<-[cH]6cc7c(-c8ccccc8)ccnc7c7nccc(-c8c... 0.000

#25 c1ccc(-c2ccnc3c2ccc2c(-c4cc[cH]5->[Ru+2](<-[cH]6ccccc6-c6ccnc7c6ccc6c(-c8ccccc8)... 0.000

#26 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH]5->[Ru+2](<-[cH]6cnc7c(ccc8c(-c9ccccc9)ccnc87)c6... 0.000

#27 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c[cH]2->[Ru+2]2<-[cH]3cccc(... 0.000

#28 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]7cccc(-c8ccnc9c8ccc... 0.000

#29 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH]7cccc(-c8ccnc9c8ccc... 0.000

#30 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH]6ccc(-c7cc... 0.000

#31 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH](->[Ru+2]3<-[cH]4ccc(-c... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 9}