Compare #639 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.600

Sequential

+0.600

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 3}

#2 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2]1<-[n]2... 0.106

#3 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2] 0.040

#4 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1cc2ccc[n](->[Ru+2])c2c2ncccc12 0.010

#5 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]24)<-[n]... 0.002

#6 O=C1CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3c(N1)cc1... 0.001

#7 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1cc2c(c3ncccc13)N=C[CH]1[Ru+2][CH]21 0.001

#8 O=C(CCCCC[P+](C1=C[CH]2[Ru+2][CH]2C=C1)(c1ccccc1)c1ccccc1)Nc1cc2cccnc2c2ncccc12 0.000

#9 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[NH](->[Ru+2])c1cc2cccnc2c2ncccc12 0.000

#10 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32)Nc1cc2cccnc2c2... 0.000

#11 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2cc(NC(=O... 0.000

#12 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]2c1)<-[n]1cccc2cc(NC(=O... 0.000

#13 O=C1CCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4c(N1)c1cccnc1c1ncccc14... 0.000

#14 O=C(CCCCC[P+]1(c2ccccc2)C2=CC=C[CH]3[CH]2[Ru+2]32[CH]3C=CC=C1[CH]32)Nc1cc2cccnc2... 0.000

#15 [Ru+2]<-[cH]1cnc(-c2ccccn2)c2[nH]c3ccccc3c21 0.000

#16 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]3c(NC(=O)CCCCC[P+](c4c... 0.000

#17 O=C1CCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6cc(N1)c54... 0.000

#18 O=C1CCCCC[P+](c2ccccc2)(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c(N1)cc1cccnc... 0.000

#19 O=C(CCCCC[P+]1(c2ccccc2)C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3C=CC1=C[CH]32)Nc1cc2cccn... 0.000

#20 [Ru+2]<-[cH]1cccc2c3ccnc(-c4ccccn4)c3[nH]c21 0.000

#21 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]3cccc4[nH]c5c(-c6ccccn6... 0.000

#22 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]3cnc(-c4ccccn4)c4[nH]c... 0.000

#23 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c(NC(=O)... 0.000

#24 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH](->[Ru+2]2<-[cH]3ccc([P+](CCCCCC(=O)Nc... 0.000

#25 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1cc2cccnc2c2nc[cH](->[Ru+2]3<-[cH]4c... 0.000

#26 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1cc2c[cH](->[Ru+2]3<-[cH]4cccc([P+](... 0.000

#27 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]3ccc(-c4nccc5c4[nH]c4cc... 0.000

#28 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]3ccc4c(c3)[nH]c3c(-c5c... 0.000

#29 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc[cH]2->[Ru+2](<-[cH]3ccc4[nH]c5c(-c6ccccn6... 0.000

#30 O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1cc[cH]2->[Ru+2](<-[cH]3ccc4c(c3)[nH]c3c(-c5cc... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 10}