Compare #855 — BiometalDB

{"N": 8}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 3}

#2 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.009

#3 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.001

#4 C1=C[CH]2[Ru+2][CH]2c2[nH]ncc21 0.000

#5 C1=C[CH]2[Ru+2][CH]2c2cn[nH]c21 0.000

#6 c1n[nH]c2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#7 c1n[nH]c2c[cH]3->[Ru+]4<-[cH](c12)[cH]->43 0.000

#8 c1n[nH]c2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#9 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#10 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#11 [Ru+2]<-[cH]1cccc2[nH]ncc21 0.000

#12 c1cc2[nH]ncc2[cH](->[Ru+2]2<-[cH]3ccc4[nH]ncc4[cH]->23)c1 0.000

#13 c1cc2cn[nH]c2[cH](->[Ru+2]2<-[cH]3ccc4cn[nH]c4[cH]->23)c1 0.000

#14 c1cc2cn[nH]c2[cH](->[Ru+2]2<-[cH]3cc4cn[nH]c4c[cH]->23)c1 0.000

#15 c1cc2[nH]ncc2[cH](->[Ru+2]2<-[cH]3cc4cn[nH]c4c[cH]->23)c1 0.000

#16 c1c[cH](->[Ru+2]2<-[cH]3ccc4[nH]ncc4[cH]->23)cc2[nH]ncc12 0.000

#17 c1n[nH]c2cc[cH](->[Ru+2]3<-[cH]4ccc5[nH]ncc5[cH]->34)cc12 0.000

#18 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

#19 c1n[nH]c2cc[cH](->[Ru+2]3<-[cH]4ccc5cn[nH]c5[cH]->34)cc12 0.000

#20 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cccc5cn[nH]c54)<-[cH]3cn2)nc1 0.000

#21 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

#22 c1cnc2-c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

#23 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4ccc5cn[nH]c5c4)<-[cH]3cn2)nc1 0.000

#24 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccc5[nH]ncc5[cH]->34)ccn2)nc1 0.000

#25 c1ccc(-c2nccc[cH]2->[Ru+2]2<-[cH]3cc4cn[nH]c4c[cH]->23)nc1 0.000

#26 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cn2)nc1 0.000

#27 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

#28 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)ccn2)nc1 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 14}