Compare #476 — BiometalDB

{"N": 8}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5ccc[n]6->[Ru+2]<-[n]7cccc(c4n3-c3ccc(Oc4ccccc4)cc... 0.944

#3 OC[C@H]1O[C@@H](Oc2ccc(-c3n(-c4ccc(Oc5ccccc5)cc4)c4c5ccc[n]6->[Ru+2]7<-[n]8cccc(... 0.539

#4 OC[C@H]1O[C@@H](Oc2ccc(-c3n(-c4ccc(Oc5ccccc5)cc4)c4c5cccnc5c5c6ccc[n]5->[Ru+2]5(... 0.077

#5 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5ccc[n]6->[Ru+2]7(<-[n]8ccc(-c9ccccc9)c9ccc%10c(-c... 0.064

#6 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4n3-c3ccc(Oc4ccccc4)cc3)cc2)[C@@H]... 0.016

#7 O[C@H]1[C@@H]2[OH]->[Ru+]3<-[OH]C[C@H]1O[C@@H](Oc1ccc(-c4nc5c6cccnc6c6ncccc6c5n4... 0.003

#8 OC[C@H]1O[C@@H](Oc2ccc(-c3n(-c4ccc(Oc5ccccc5)cc4)c4c5ccc[n]6->[Ru+2](<-[n]7ccc(-... 0.001

#9 O[C@H]1[C@H](O)[C@H]2C[OH]->[Ru+2]3<-[OH][C@H]1[C@H](Oc1ccc(-c4nc5c6cccnc6c6nccc... 0.000

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

#11 O[C@H]1[C@H](Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4n3-c3ccc(Oc4ccccc4)cc3)cc2)O[C@@H]2C... 0.000

#12 O[C@@H]1[C@@H](O)[C@@H]2Oc3ccc(-c4nc5c6cccnc6c6c(ccc[n]6->[Ru+2]<-[OH]C[C@@H](O2... 0.000

#13 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4n3-c3ccc(Oc4ccccc4)[cH]4->[Ru+2]<... 0.000

#14 OC[C@H]1O[C@H]2Oc3ccc(-c4nc5c6ccc[n](->[Ru+2]<-[OH][C@H]([C@H]2O)[C@@H]1O)c6c1nc... 0.000

#15 OC[C@H]1O[C@@H](Oc2ccc3-c4nc5c6ccc[n](->[Ru+2]7<-[cH]2[cH]->73)c6c2ncccc2c5n4-c2... 0.000

#16 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5ccc[n](->[Ru+2]6<-[cH]7c8c(-c9ccccc9)ccnc8c8nccc(... 0.000

#17 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4n3-c3ccc(Oc4cc[cH]5->[Ru+]6<-[cH]... 0.000

#18 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH]6ccc(-c7ccnc8c7cc... 0.000

#19 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4n3-c3ccc(Oc4c[cH]5->[Ru+2]67<-[cH... 0.000

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

#21 OC[C@H]1O[C@@H](Oc2ccc3-c4nc5c6cccnc6c6ncccc6c5n4-c4ccc(Oc5ccccc5)c[cH]4->[Ru+2]... 0.000

#22 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5c6ncc[cH]5->[Ru+2]5<-[cH]7cnc6c(c4n3-c3ccc(Oc4ccc... 0.000

#23 OC[C@H]1O[C@@H](Oc2ccc3-c4nc5c6cccnc6c6ncccc6c5n4-c4ccc(Oc5ccccc5)[cH]5->[Ru+2](... 0.000

#24 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2]7<-[cH]8c(Oc9ccccc9)ccc(-n... 0.000

#25 OC[C@H]1O[C@@H](Oc2ccc3-c4nc5c6cccnc6c6ncccc6c5n4-c4ccc(Oc5cccc[cH]5->[Ru+2]5<-[... 0.000

#26 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5c6nc[cH]7->[Ru+2](<-[cH]8cc(-n3c4c3cccnc36)ccc8Oc... 0.000

#27 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5c6nc[cH]7->[Ru+2](<-[cH]8cccc(Oc9ccc(-n3c4c3cccnc... 0.000

#28 OC[C@H]1O[C@@H](Oc2ccc3-c4nc5c6c[cH](->[Ru+2]7<-[cH]2[cH]->73)cnc6c2ncccc2c5n4-c... 0.000

#29 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4n3-c3ccc(Oc4cccc[cH]4->[Ru+2])cc3... 0.000

#30 OC[C@H]1O[C@@H](Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4n3-c3ccc(Oc4ccccc4)cc3)[cH]3->[Ru... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 9}