Compare #782 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.462

Sequential

+0.462

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 CC(C)(C)c1cc[n]2->[Ru+2]<-[n]3ccc(C(C)(C)C)cc3-c2c1 1.000

#3 CC(C)(C)c1cc[n]2->[Ru+2]3(<-[n]4ccc(C(C)(C)C)cc4-c2c1)<-[n]1ccc(C(C)(C)C)cc1-c1c... 0.218

#4 CC(C)(C)c1cc[n]2->[Ru+2](<-[n]3ccc(C(C)(C)C)cc3-c2c1)<-[n]1c(-c2ccc(N3CCS(=O)(=O... 0.170

#5 CC(C)(C)c1cc[n]2->[Ru+2]34(<-[n]5ccc(C(C)(C)C)cc5-c2c1)<-[n]1cccc2c5[nH]c(-c6ccc... 0.159

#6 CC(C)(C)c1cc[n]2->[Ru+2](<-[n]3ccc(C(C)(C)C)cc3-c2c1)<-[n]1cccc2c3[nH]c(-c4ccc(N... 0.117

#7 CC(C)(C)c1cc[n]2->[Ru+2]3(<-[n]4ccc(C(C)(C)C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc(N6C... 0.058

#8 O=S1(=O)CCN(c2ccc(-c3[nH]c4c5cccnc5c5c6ccc[n]5->[Ru+2]<-[n]3c64)cc2)CC1 0.010

#9 O=S1(=O)CC[N]2(c3ccc(-c4[nH]c5c6cccnc6c6c7ccc[n]6->[Ru+2]<-2<-[n]4c75)cc3)CC1 0.009

#10 O=S1(=O)CCN(c2ccc(-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2])cc2)CC1 0.004

#11 CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc[n]2->[Ru+2]2<-[n]3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)... 0.003

#12 CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc[n]2->[Ru+2]23(<-[n]4ccc(C(C)(C)C)cc4-c4cc(C(C)(... 0.003

#13 CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc[n]2->[Ru+2]<-[n]2cccc3c4[nH]c(-c5ccc(N6CCS(=O)(... 0.000

#14 O=S1(=O)CCN(c2ccc(-c3nc4c([nH]3)c3ccc[n]5->[Ru+2]6<-[cH]7cnc(c4[cH]->67)c35)cc2)... 0.000

#15 O=S1(=O)CCN(c2ccc(-c3[nH]c4c5cccnc5c5nc[cH]6->[Ru+2]7<-[cH]6c5c4[n]->73)cc2)CC1 0.000

#16 O=S1(=O)CCN(c2ccc(-c3[nH]c4c5c6nc[cH]7->[Ru+2](<-[cH]57)<-[n]3c4c3cccnc36)cc2)CC... 0.000

#17 O=S1(=O)CCN(c2ccc3-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]4<-[cH]3[cH]->42)CC1 0.000

#18 O=S1(=O)CCN(c2ccc(-c3nc4c5c(c6ncccc6c4[nH]3)N=C[CH]3[Ru+2][CH]53)cc2)CC1 0.000

#19 O=S1(=O)CCN(c2ccc3-c4nc5c6ccc[n](->[Ru+2]7<-[cH]3[cH]->72)c6c2ncccc2c5[nH]4)CC1 0.000

#20 O=S1(=O)CCN(c2ccc3-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]2c3)<-[cH]7c6c5[nH]4)CC1 0.000

#21 CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc[n]2->[Ru+2](<-[n]2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)... 0.000

#22 O=S1(=O)CCN(c2ccc(-c3nc4c([nH]3)c3c5ncc[cH]3->[Ru+2]3<-[cH]6cnc5c4[cH]->36)cc2)C... 0.000

#23 O=S1(=O)CCN(c2ccc(-c3nc4c([nH]3)c3c[cH]5->[Ru+2]6<-[cH]7cnc(c3nc5)c4[cH]->67)cc2... 0.000

#24 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5nc[cH](->[Ru+2])cc5c4[nH]3)cc2)CC1 0.000

#25 O=S1(=O)CCN(c2ccc3-c4nc5c6cccnc6c6nc[cH](->[Ru+2]7<-[cH]3[cH]->72)cc6c5[nH]4)CC1 0.000

#26 O=S1(=O)CCN(c2ccc3-c4nc5c6c[cH](->[Ru+2]7<-[cH]3[cH]->72)cnc6c2ncccc2c5[nH]4)CC1 0.000

#27 O=S1(=O)CCN(c2ccc(-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2])c34)cc2)CC1 0.000

#28 CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c7ccc(N8... 0.000

#29 CC(C)(C)c1ccnc(-c2nccc(C(C)(C)C)[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5[nH]c(-c6ccc(... 0.000

#30 CC(C)(C)c1ccnc(-c2nccc(C(C)(C)C)[cH]2->[Ru+2]2<-[cH]3c(-c4nc5c6cccnc6c6ncccc6c5[... 0.000

#31 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH](->[Ru+2])c2)CC1 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 13}