Compare #558 — BiometalDB

{"N": 6}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 3}

#2 c1ccc(-c2n[n]3->[Ru+2]4<-[n]5ccccc5-c3n[n]->42)cc1 0.067

#3 c1ccc(-c2nnc(-c3cccc[n]3->[Ru+2]34(<-[n]5ccccc5-c5cccc[n]->35)<-[n]3ccccc3-c3ccc... 0.014

#4 c1ccc(-c2nnc3-c4cccc[n]4->[Ru+2]<-[n]2n3)cc1 0.002

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

#6 C1=NC(c2nnc(-c3ccccc3)nn2)=C[CH]2[Ru+2][CH]12 0.000

#7 c1cc[n]2->[Ru+2]3<-[cH]4ccnc(-c2c1)[cH]->34 0.000

#8 C1=C[CH]2[Ru+2][CH]2C(c2nnc(-c3ccccn3)nn2)=C1 0.000

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

#10 c1ccc(-c2nnc(-c3c[cH]4->[Ru+2]56<-[cH]3[cH]->5[cH]->64)nn2)nc1 0.000

#11 c1cc[n]2->[Ru+2]3<-[cH]4ccc(-c5nnc(-c2c1)nn5)c[cH]->34 0.000

#12 c1cc[n]2->[Ru+2]3<-[cH]4cccc(-c5nnc(-c2c1)nn5)[cH]->34 0.000

#13 c1ccc(-c2nnc(-c3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]3ccccc3-c3ccccn3)nn2)cc1 0.000

#14 c1ccc(-c2nnc(-c3ccc[cH]4->[Ru+2](<-[cH]34)<-[n]3ccccc3-c3ccccn3)nn2)nc1 0.000

#15 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c5nnc(-c1c[cH]->32)nn5)nc4 0.000

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

#17 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c5nnc(-c(n1)[cH]->32)nn5)cc4 0.000

#18 c1cc[cH]2->[Ru+2]3<-[cH]4cnc(-c5nnc(-c2c1)nn5)c[cH]->34 0.000

#19 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4ccc(-c5nnc(-c6ccccn6)nn5)cc4)<-[cH]3cn2)nc1 0.000

#20 c1cc2-c3nnc(-c4c[cH](->[Ru+2]5<-[cH](c1)[cH]->52)ccn4)nn3 0.000

#21 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

#22 c1ccc(-c2nnc(-c3ncc[cH]4->[Ru+2](<-[cH]5ccc(-c6ccccn6)nc5)<-[cH]34)nn2)cc1 0.000

#23 c1ccc(-c2nnc(-c3c[cH](->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[cH]->45)ccn3)nn2)cc1 0.000

#24 c1ccc(-c2nnc(-c3nccc[cH]3->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)nn2)cc1 0.000

#25 c1ccc(-c2nnc(-c3cc[cH]4->[Ru+2](<-[cH]5cccnc5-c5ccccn5)<-[cH]4c3)nn2)nc1 0.000

#26 c1ccc(-c2nnc(-c3c[cH](->[Ru+2]4<-[cH]5ccnc(-c6ccccn6)[cH]->45)ccn3)nn2)cc1 0.000

#27 c1ccc(-c2nnc(-c3cccc[cH]3->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)nn2)nc1 0.000

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

#29 c1ccc(-c2nccc[cH]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)nc1 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 10}