Compare #477 — BiometalDB

{"N": 6}

Ground Truth

0.167

Single-lig

0.000

Sequential

-0.167

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 1}

#2 [Ru+2]<-[n]1ccc(/C=C/c2ccccc2)cc1-c1cc(/C=C/c2ccccc2)ccn1 0.000

#3 C(=C\c1ccnc(-c2cc3/C=C/[c]45->[Ru+2]6789(<-[cH]([cH]->6[cH]->74)[cH]->8[cH]->95)... 0.000

#4 C(=C\c1ccnc(-c2cc(/C=C/[c]34->[Ru+2]5678<-[cH]([cH]->5[cH]->63)[cH]->7[cH]->84)c... 0.000

#5 C(=C\c1ccnc(-c2cc(/C=C/c3cc[cH]4->[Ru+]5<-[cH]3[cH]->54)ccn2)c1)/c1ccccc1 0.000

#6 C(=C\c1ccnc(-c2cc(/C=C/c3ccc[cH]4->[Ru+2]<-[cH]34)ccn2)c1)/c1ccccc1 0.000

#7 C(=C\c1ccnc(-c2cc(/C=C/c3cc[cH]4->[Ru+2]<-[cH]4c3)ccn2)c1)/c1ccccc1 0.000

#8 C(=C\c1ccnc(-c2cc(/C=C/[c]34->[Ru+2]5678(<-[cH]([cH]->5[cH]->63)[cH]->7[cH]->84)... 0.000

#9 C(=C\c1ccnc(-c2cc3/C=C/c4ccc[cH]5->[Ru+2](<-[cH]45)<-[n]2cc3)c1)/c1ccccc1 0.000

#10 C1=C[CH]2[CH]3C=C1/C=C/c1ccnc(c1)-c1cc(ccn1)/C=C/C1=C[CH]4[CH](C=C1)[Ru+2]234 0.000

#11 C1=C(/C=C/c2ccnc(-c3cc(/C=C/c4ccccc4)ccn3)c2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#12 C1=C[CH]2[CH]3C(=C1)/C=C/c1ccnc(c1)-c1cc(ccn1)/C=C/C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#13 [Ru+2]<-[cH]1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccccc4)ccn3)c2)c1 0.000

#14 [Ru+2]<-[cH]1cnc(-c2cc(/C=C/c3ccccc3)ccn2)cc1/C=C/c1ccccc1 0.000

#15 [Ru+2]<-[cH]1c(/C=C/c2ccccc2)ccnc1-c1cc(/C=C/c2ccccc2)ccn1 0.000

#16 C1=C/c2cccc[cH]2->[Ru+2]2<-[cH]3cccc(/C=C/c4ccnc(-c5cc/1ccn5)c4)[cH]->23 0.000

#17 C1=C/c2ccc[cH](->[Ru+2]3<-[cH]4cccc(/C=C/c5ccnc(-c6cc/1ccn6)c5)[cH]->34)c2 0.000

#18 C(=C\c1ccnc(-c2nccc3/C=C/c4ccc[cH]5->[Ru+2](<-[cH]32)<-[cH]45)c1)/c1ccccc1 0.000

#19 C(=C\c1ccnc(-c2cc3/C=C/c4ccc[cH]5->[Ru+2](<-[cH]3cn2)<-[cH]45)c1)/c1ccccc1 0.000

#20 C1=C/c2ccc[cH](->[Ru+2]3<-[cH]4ccc(/C=C/c5ccnc(-c6cc/1ccn6)c5)c[cH]->34)c2 0.000

#21 C(=C\c1ccnc(-c2cc3/C=C/c4cc[cH]5->[Ru+2](<-[cH]3cn2)<-[cH]5c4)c1)/c1ccccc1 0.000

#22 C(=C\c1ccnc(-c2nccc3/C=C/c4cc[cH]5->[Ru+2](<-[cH]32)<-[cH]5c4)c1)/c1ccccc1 0.000

#23 C1=C/c2ccnc(-c3cc(/C=C/c4cc[cH]5->[Ru+2](<-[cH]6ccc/1cc6)<-[cH]5c4)ccn3)c2 0.000

#24 C1=C[CH]2[CH](C=C1/C=C/c1ccnc(-c3cc(/C=C/c4ccccc4)ccn3)c1)[Ru+2]21[CH]2C=CC(/C=C... 0.000

#25 C1=C[CH]2[CH](C(/C=C/c3ccnc(-c4cc(/C=C/c5ccccc5)ccn4)c3)=C1)[Ru+2]21[CH]2C=CC=C(... 0.000

#26 C(=C\c1ccnc(-c2cc(/C=C/c3ccc[cH](->[Ru+2]4<-[cH]5cccc(/C=C/c6ccnc(-c7cc(/C=C/c8c... 0.000

#27 C(=C\c1ccnc(-c2cc(/C=C/c3ccc[cH](->[Ru+2]4<-[cH]5ccc(/C=C/c6ccnc(-c7cc(/C=C/c8cc... 0.000

#28 C(=C\c1ccnc(-c2cc(/C=C/c3ccc[cH]4->[Ru+2](<-[cH]5c(/C=C/c6ccccc6)ccnc5-c5cc(/C=C... 0.000

#29 C(=C\c1ccnc(-c2cc(/C=C/c3cc[cH]4->[Ru+2](<-[cH]5c(/C=C/c6ccccc6)ccnc5-c5cc(/C=C/... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 3}